[(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate

C29H31NO8 — CID 70051227

IUPAC[(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OC[C@@H]2Cc3cc(OC)c(OC)cc3C(c3cc(OC)cc(OC)c3)=N2)c1
InChIInChI=1S/C29H31NO8/c1-32-21-8-18(9-22(13-21)33-2)28-25-15-27(37-6)26(36-5)12-17(25)7-20(30-28)16-38-29(31)19-10-23(34-3)14-24(11-19)35-4/h8-15,20H,7,16H2,1-6H3/t20-/m0/s1
InChIKeyNHCOLKFMRZCJOR-FQEVSTJZSA-N
MW521.57 g/mol
LogP4.36
Rot. Bonds10

About [(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate

[(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate (PubChem CID 70051227) has the molecular formula C29H31NO8 and a molecular weight of 521.57 g/mol. Its IUPAC name is [(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate
PubChem CID70051227
Molecular FormulaC29H31NO8
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Name[(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OC[C@@H]2Cc3cc(OC)c(OC)cc3C(c3cc(OC)cc(OC)c3)=N2)c1
InChIInChI=1S/C29H31NO8/c1-32-21-8-18(9-22(13-21)33-2)28-25-15-27(37-6)26(36-5)12-17(25)7-20(30-28)16-38-29(31)19-10-23(34-3)14-24(11-19)35-4/h8-15,20H,7,16H2,1-6H3/t20-/m0/s1
InChIKeyNHCOLKFMRZCJOR-FQEVSTJZSA-N
XLogP4.36
TPSA94.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate?
The IUPAC name of [(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate (CID 70051227) is [(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate.
What is the SMILES notation for [(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate?
The canonical SMILES for [(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OC[C@@H]2Cc3cc(OC)c(OC)cc3C(c3cc(OC)cc(OC)c3)=N2)c1.
What is the InChIKey of [(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate?
The InChIKey is NHCOLKFMRZCJOR-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31NO8/c1-32-21-8-18(9-22(13-21)33-2)28-25-15-27(37-6)26(36-5)12-17(25)7-20(30-28)16-38-29(31)19-10-23(34-3)14-24(11-19)35-4/h8-15,20H,7,16H2,1-6H3/t20-/m0/s1.
What are the key properties of [(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate?
[(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate has a molecular weight of 521.57 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methyl 3,5-dimethoxybenzoate is sourced from PubChem (CID 70051227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).