8-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanyloctanenitrile

C34H42N2O4S — CID 67694052

About 8-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanyloctanenitrile

8-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanyloctanenitrile (PubChem CID 67694052) has the molecular formula C34H42N2O4S and a molecular weight of 574.79 g/mol. Its IUPAC name is 8-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanyloctanenitrile.

Molecular Properties

• Compound Name: 8-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanyloctanenitrile
• PubChem CID: 67694052
• Molecular Formula: C34H42N2O4S
• Molecular Weight: 574.79 g/mol
• Exact Mass: 574.29
• IUPAC Name: 8-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanyloctanenitrile
• SMILES: COc1ccc(C2c3cc(OC)c(OC)cc3CCN2CCCCCCC(C#N)Sc2ccc(C)cc2)cc1OC
• InChI: InChI=1S/C34H42N2O4S/c1-24-11-14-27(15-12-24)41-28(23-35)10-8-6-7-9-18-36-19-17-25-20-32(39-4)33(40-5)22-29(25)34(36)26-13-16-30(37-2)31(21-26)38-3/h11-16,20-22,28,34H,6-10,17-19H2,1-5H3
• InChIKey: RGSOCWCUPDRPOQ-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 63.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.79
LogP ≤ 5	7.61
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 8-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanyloctanenitrile?

The IUPAC name of 8-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanyloctanenitrile (CID 67694052) is 8-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanyloctanenitrile.

What is the SMILES notation for 8-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanyloctanenitrile?

The canonical SMILES for 8-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanyloctanenitrile is COc1ccc(C2c3cc(OC)c(OC)cc3CCN2CCCCCCC(C#N)Sc2ccc(C)cc2)cc1OC.

What is the InChIKey of 8-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanyloctanenitrile?

The InChIKey is RGSOCWCUPDRPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O4S/c1-24-11-14-27(15-12-24)41-28(23-35)10-8-6-7-9-18-36-19-17-25-20-32(39-4)33(40-5)22-29(25)34(36)26-13-16-30(37-2)31(21-26)38-3/h11-16,20-22,28,34H,6-10,17-19H2,1-5H3.

What are the key properties of 8-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanyloctanenitrile?

8-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanyloctanenitrile has a molecular weight of 574.79 g/mol, XLogP of 7.61, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanyloctanenitrile is sourced from PubChem (CID 67694052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).