10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile

C36H46N2O4S — CID 10769927

IUPAC10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile
SMILESCOc1ccc(C(C#N)(CCCCCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C36H46N2O4S/c1-27-12-15-31(16-13-27)43-36(26-37,30-14-17-32(39-2)35(24-30)42-5)19-10-8-6-7-9-11-20-38-21-18-28-22-33(40-3)34(41-4)23-29(28)25-38/h12-17,22-24H,6-11,18-21,25H2,1-5H3
InChIKeyIHQOGGCMRWUGRD-UHFFFAOYSA-N
MW602.84 g/mol
LogP8.33
Rot. Bonds16

About 10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile

10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile (PubChem CID 10769927) has the molecular formula C36H46N2O4S and a molecular weight of 602.84 g/mol. Its IUPAC name is 10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile.

Molecular Properties

Compound Name10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile
PubChem CID10769927
Molecular FormulaC36H46N2O4S
Molecular Weight602.84 g/mol
Exact Mass602.32
IUPAC Name10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile
SMILESCOc1ccc(C(C#N)(CCCCCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C36H46N2O4S/c1-27-12-15-31(16-13-27)43-36(26-37,30-14-17-32(39-2)35(24-30)42-5)19-10-8-6-7-9-11-20-38-21-18-28-22-33(40-3)34(41-4)23-29(28)25-38/h12-17,22-24H,6-11,18-21,25H2,1-5H3
InChIKeyIHQOGGCMRWUGRD-UHFFFAOYSA-N
XLogP8.33
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile 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 10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile?
The IUPAC name of 10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile (CID 10769927) is 10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile.
What is the SMILES notation for 10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile?
The canonical SMILES for 10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile is COc1ccc(C(C#N)(CCCCCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC.
What is the InChIKey of 10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile?
The InChIKey is IHQOGGCMRWUGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O4S/c1-27-12-15-31(16-13-27)43-36(26-37,30-14-17-32(39-2)35(24-30)42-5)19-10-8-6-7-9-11-20-38-21-18-28-22-33(40-3)34(41-4)23-29(28)25-38/h12-17,22-24H,6-11,18-21,25H2,1-5H3.
What are the key properties of 10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile?
10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile has a molecular weight of 602.84 g/mol, XLogP of 8.33, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyldecanenitrile is sourced from PubChem (CID 10769927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).