2-(3,4-dimethoxyphenyl)-7-(6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile

C39H44N2O4S — CID 10556078

About 2-(3,4-dimethoxyphenyl)-7-(6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile

2-(3,4-dimethoxyphenyl)-7-(6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile (PubChem CID 10556078) has the molecular formula C39H44N2O4S and a molecular weight of 636.86 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-7-(6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-7-(6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile
• PubChem CID: 10556078
• Molecular Formula: C39H44N2O4S
• Molecular Weight: 636.86 g/mol
• Exact Mass: 636.30
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-7-(6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile
• SMILES: COc1ccc(C(C#N)(CCCCCN2CCc3cc(OC)c(OCc4ccccc4)cc3C2)Sc2ccc(C)cc2)cc1OC
• InChI: InChI=1S/C39H44N2O4S/c1-29-13-16-34(17-14-29)46-39(28-40,33-15-18-35(42-2)37(25-33)44-4)20-9-6-10-21-41-22-19-31-23-36(43-3)38(24-32(31)26-41)45-27-30-11-7-5-8-12-30/h5,7-8,11-18,23-25H,6,9-10,19-22,26-27H2,1-4H3
• InChIKey: JMPPRCIZOKGGHN-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 63.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.86
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-dimethoxyphenyl)-7-(6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile (CID 10556078) is 2-(3,4-dimethoxyphenyl)-7-(6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-7-(6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile is COc1ccc(C(C#N)(CCCCCN2CCc3cc(OC)c(OCc4ccccc4)cc3C2)Sc2ccc(C)cc2)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-7-(6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile?

The InChIKey is JMPPRCIZOKGGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O4S/c1-29-13-16-34(17-14-29)46-39(28-40,33-15-18-35(42-2)37(25-33)44-4)20-9-6-10-21-41-22-19-31-23-36(43-3)38(24-32(31)26-41)45-27-30-11-7-5-8-12-30/h5,7-8,11-18,23-25H,6,9-10,19-22,26-27H2,1-4H3.

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

2-(3,4-dimethoxyphenyl)-7-(6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile has a molecular weight of 636.86 g/mol, XLogP of 8.73, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-7-(6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile is sourced from PubChem (CID 10556078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).