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-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one (CFc000148434)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:29:26 UTC

Chemfont ID

CFc000148434

Molecule Identification

Common Name

Definition

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

4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2lambda5-isoquinolin-1-yl)methyl]-4-hydroxy-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-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-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl}oxy)cyclohexa-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=C5CCN(C)C(CC6=CC=C(O)C=C6)C5=C4)=C3)[N](C)(CCC2=C1)C(C)=O

InChI Identifier

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

InChI Key

XFZRZRDVZYMZQS-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
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Amino acid or derivatives
Ketone
Cyclic ketone
Tertiary amine
Tertiary aliphatic amine
Ether
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Alcohol
Organopnictogen compound
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen 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	0.00037 g/L	ALOGPS
logP	2.48	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	72.2 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

HMDB0168026

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-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one (CFc000148434)

MOL for CFc000148434 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

3D MOL for CFc000148434 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

3D SDF for CFc000148434 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

3D-SDF for CFc000148434 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

PDB for CFc000148434 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

3D PDB for CFc000148434 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

SMILES for CFc000148434 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

INCHI for CFc000148434 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

Structure for CFc000148434 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)

3D Structure for CFc000148434 (4-[(2-acetyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]-4-hydroxy-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)cyclohexa-2,5-dien-1-one)