7-[3-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile

C42H50N2O6S — CID 67693647

About 7-[3-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile

7-[3-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile (PubChem CID 67693647) has the molecular formula C42H50N2O6S and a molecular weight of 710.94 g/mol. Its IUPAC name is 7-[3-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile.

Molecular Properties

• Compound Name: 7-[3-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile
• PubChem CID: 67693647
• Molecular Formula: C42H50N2O6S
• Molecular Weight: 710.94 g/mol
• Exact Mass: 710.34
• IUPAC Name: 7-[3-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CC(c3ccc(OC)c(OC)c3)N2CCCCCC(C#N)Sc2ccc(C)cc2)cc1OC
• InChI: InChI=1S/C42H50N2O6S/c1-28-12-16-32(17-13-28)51-33(27-43)11-9-8-10-20-44-35(30-15-19-38(46-3)40(24-30)48-5)23-31-25-41(49-6)42(50-7)26-34(31)36(44)21-29-14-18-37(45-2)39(22-29)47-4/h12-19,22,24-26,33,35-36H,8-11,20-21,23H2,1-7H3
• InChIKey: LLJGCRMJPWLLIL-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 82.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.94
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile?

The IUPAC name of 7-[3-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile (CID 67693647) is 7-[3-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile.

What is the SMILES notation for 7-[3-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile?

The canonical SMILES for 7-[3-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile is COc1ccc(CC2c3cc(OC)c(OC)cc3CC(c3ccc(OC)c(OC)c3)N2CCCCCC(C#N)Sc2ccc(C)cc2)cc1OC.

What is the InChIKey of 7-[3-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile?

The InChIKey is LLJGCRMJPWLLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N2O6S/c1-28-12-16-32(17-13-28)51-33(27-43)11-9-8-10-20-44-35(30-15-19-38(46-3)40(24-30)48-5)23-31-25-41(49-6)42(50-7)26-34(31)36(44)21-29-14-18-37(45-2)39(22-29)47-4/h12-19,22,24-26,33,35-36H,8-11,20-21,23H2,1-7H3.

What are the key properties of 7-[3-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile?

7-[3-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile has a molecular weight of 710.94 g/mol, XLogP of 9.17, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile is sourced from PubChem (CID 67693647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).