ChemFOnt: Showing chemical card for 4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one (CFc000151141)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:34:10 UTC

Chemfont ID

CFc000151141

Molecule Identification

Common Name

4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₀H₄₇N₂O₈

Average Molecular Weight

683.822

Monoisotopic Molecular Weight

683.333241481

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC2N(C)CCC3=CC(OC)=C(OC4=CC(O)(CC5C6=CC(OC)=C(OC)C=C6CC[N]5(C)C(C)=O)C=CC4=O)C=C23)C=C1

InChI Identifier

InChI=1S/C40H47N2O8/c1-25(43)42(3)17-14-28-20-35(47-5)37(49-7)22-31(28)33(42)23-40(45)15-12-34(44)39(24-40)50-38-21-30-27(19-36(38)48-6)13-16-41(2)32(30)18-26-8-10-29(46-4)11-9-26/h8-12,15,19-22,24,32-33,45H,13-14,16-18,23H2,1-7H3

InChI Key

YKIVCXWXIXUYFI-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00021 g/L	ALOGPS
logP	2.62	ALOGPS
logS	-6.5	ALOGPS
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	103.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.1 m³·mol⁻¹	ChemAxon
Polarizability	74.18 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

HMDB0170733

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 4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one (CFc000151141)

MOL for CFc000151141 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

3D MOL for CFc000151141 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

3D SDF for CFc000151141 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

3D-SDF for CFc000151141 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

PDB for CFc000151141 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

3D PDB for CFc000151141 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

SMILES for CFc000151141 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

INCHI for CFc000151141 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

Structure for CFc000151141 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

3D Structure for CFc000151141 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)