ChemFOnt: Showing chemical card for 4-[(2-acetyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one (CFc000157525)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:44:14 UTC

Chemfont ID

CFc000157525

Molecule Identification

Common Name

4-[(2-acetyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one

Definition

4-[(2-acetyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Based on a literature review very few articles have been published on 4-[(2-acetyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀NO₆

Average Molecular Weight

392.472

Monoisotopic Molecular Weight

392.20731269

IUPAC Name

4-[(2-acetyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2lambda5-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one

Traditional Name

4-[(2-acetyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2lambda5-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one

CAS Registry Number

Not Available

SMILES

COC1CC(O)(CC2C3=CC(O)=C(OC)C=C3CC[N]2(C)C(C)=O)CCC1=O

InChI Identifier

InChI=1S/C21H30NO6/c1-13(23)22(2)8-6-14-9-19(27-3)18(25)10-15(14)16(22)11-21(26)7-5-17(24)20(12-21)28-4/h9-10,16,20,25-26H,5-8,11-12H2,1-4H3

InChI Key

BZEMANDUEQARSW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Tetrahydroisoquinoline
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Ketone
Azacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	0.018 g/L	ALOGPS
logP	0.95	ALOGPS
logS	-4.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.9 m³·mol⁻¹	ChemAxon
Polarizability	41.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0177117

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-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one (CFc000157525)

MOL for CFc000157525 (4-[(2-acetyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one)

3D MOL for CFc000157525 (4-[(2-acetyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one)

3D SDF for CFc000157525 (4-[(2-acetyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one)

3D-SDF for CFc000157525 (4-[(2-acetyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one)

PDB for CFc000157525 (4-[(2-acetyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one)

3D PDB for CFc000157525 (4-[(2-acetyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one)

SMILES for CFc000157525 (4-[(2-acetyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one)

INCHI for CFc000157525 (4-[(2-acetyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one)

Structure for CFc000157525 (4-[(2-acetyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one)

3D Structure for CFc000157525 (4-[(2-acetyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-methoxycyclohexan-1-one)