ChemFOnt: Showing chemical card for 2-({2-acetyl-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-4-hydroxycyclohexa-2,5-dien-1-one (CFc000148452)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:29:28 UTC

Chemfont ID

CFc000148452

Molecule Identification

Common Name

Definition

2-({2-acetyl-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-4-hydroxycyclohexa-2,5-dien-1-one belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. 2-({2-acetyl-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-4-hydroxycyclohexa-2,5-dien-1-one is possibly neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₉H₄₅N₂O₈

Average Molecular Weight

669.795

Monoisotopic Molecular Weight

669.317591417

IUPAC Name

2-({2-acetyl-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2lambda5-isoquinolin-7-yl}oxy)-4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-4-hydroxycyclohexa-2,5-dien-1-one

Traditional Name

2-({2-acetyl-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2lambda5-isoquinolin-7-yl}oxy)-4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-4-hydroxycyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(CC3(O)C=CC(=O)C(OC4=C(OC)C=C5CC[N](C)(C(CC6=CC=C(O)C=C6)C5=C4)C(C)=O)=C3)N(C)CCC2=C1

InChI Identifier

InChI=1S/C39H45N2O8/c1-24(42)41(3)16-13-27-19-35(47-5)37(21-30(27)32(41)17-25-7-9-28(43)10-8-25)49-38-23-39(45,14-11-33(38)44)22-31-29-20-36(48-6)34(46-4)18-26(29)12-15-40(31)2/h7-11,14,18-21,23,31-32,43,45H,12-13,15-17,22H2,1-6H3

InChI Key

XHBBWZCQHQALOP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
1,3-aminoalcohol
Amino acid or derivatives
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Ketone
Azacycle
Carboxylic acid derivative
Ether
Organic oxide
Carbonyl group
Alcohol
Organic oxygen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00035 g/L	ALOGPS
logP	3.4	ALOGPS
logS	-6.3	ALOGPS
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	114.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	190.62 m³·mol⁻¹	ChemAxon
Polarizability	71.99 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0168044

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-({2-acetyl-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-4-hydroxycyclohexa-2,5-dien-1-one (CFc000148452)

MOL for CFc000148452 (2-({2-acetyl-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-4-hydroxycyclohexa-2,5-dien-1-one)

3D MOL for CFc000148452 (2-({2-acetyl-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-4-hydroxycyclohexa-2,5-dien-1-one)

3D SDF for CFc000148452 (2-({2-acetyl-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-4-hydroxycyclohexa-2,5-dien-1-one)

3D-SDF for CFc000148452 (2-({2-acetyl-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-4-hydroxycyclohexa-2,5-dien-1-one)

PDB for CFc000148452 (2-({2-acetyl-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-4-hydroxycyclohexa-2,5-dien-1-one)

3D PDB for CFc000148452 (2-({2-acetyl-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-4-hydroxycyclohexa-2,5-dien-1-one)

SMILES for CFc000148452 (2-({2-acetyl-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-4-hydroxycyclohexa-2,5-dien-1-one)

INCHI for CFc000148452 (2-({2-acetyl-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-4-hydroxycyclohexa-2,5-dien-1-one)

Structure for CFc000148452 (2-({2-acetyl-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-4-hydroxycyclohexa-2,5-dien-1-one)

3D Structure for CFc000148452 (2-({2-acetyl-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-4-hydroxycyclohexa-2,5-dien-1-one)