2-(3,4-dimethoxyphenyl)-7-[7-[2-(dimethylamino)ethoxy]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile

C36H47N3O4S — CID 10770129

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

2-(3,4-dimethoxyphenyl)-7-[7-[2-(dimethylamino)ethoxy]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile (PubChem CID 10770129) has the molecular formula C36H47N3O4S and a molecular weight of 617.86 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-7-[7-[2-(dimethylamino)ethoxy]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-7-[7-[2-(dimethylamino)ethoxy]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile
• PubChem CID: 10770129
• Molecular Formula: C36H47N3O4S
• Molecular Weight: 617.86 g/mol
• Exact Mass: 617.33
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-7-[7-[2-(dimethylamino)ethoxy]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile
• SMILES: COc1ccc(C(C#N)(CCCCCN2CCc3cc(OC)c(OCCN(C)C)cc3C2)Sc2ccc(C)cc2)cc1OC
• InChI: InChI=1S/C36H47N3O4S/c1-27-10-13-31(14-11-27)44-36(26-37,30-12-15-32(40-4)34(24-30)42-6)17-8-7-9-18-39-19-16-28-22-33(41-5)35(23-29(28)25-39)43-21-20-38(2)3/h10-15,22-24H,7-9,16-21,25H2,1-6H3
• InChIKey: PVITUUCIOROYKQ-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 67.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.86
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[7-[2-(dimethylamino)ethoxy]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-7-[7-[2-(dimethylamino)ethoxy]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile (CID 10770129) is 2-(3,4-dimethoxyphenyl)-7-[7-[2-(dimethylamino)ethoxy]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile.

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

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

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

The InChIKey is PVITUUCIOROYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O4S/c1-27-10-13-31(14-11-27)44-36(26-37,30-12-15-32(40-4)34(24-30)42-6)17-8-7-9-18-39-19-16-28-22-33(41-5)35(23-29(28)25-39)43-21-20-38(2)3/h10-15,22-24H,7-9,16-21,25H2,1-6H3.

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

2-(3,4-dimethoxyphenyl)-7-[7-[2-(dimethylamino)ethoxy]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile has a molecular weight of 617.86 g/mol, XLogP of 7.09, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-7-[7-[2-(dimethylamino)ethoxy]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanylheptanenitrile is sourced from PubChem (CID 10770129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).