5-[7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylphenyl)sulfanylheptyl]-2-methoxyphenol

C32H41NO4S — CID 10602427

About 5-[7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylphenyl)sulfanylheptyl]-2-methoxyphenol

5-[7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylphenyl)sulfanylheptyl]-2-methoxyphenol (PubChem CID 10602427) has the molecular formula C32H41NO4S and a molecular weight of 535.75 g/mol. Its IUPAC name is 5-[7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylphenyl)sulfanylheptyl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 5-[7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylphenyl)sulfanylheptyl]-2-methoxyphenol
• PubChem CID: 10602427
• Molecular Formula: C32H41NO4S
• Molecular Weight: 535.75 g/mol
• Exact Mass: 535.28
• IUPAC Name: 5-[7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylphenyl)sulfanylheptyl]-2-methoxyphenol
• SMILES: COc1ccc(C(CCCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1O
• InChI: InChI=1S/C32H41NO4S/c1-23-10-13-27(14-11-23)38-32(25-12-15-29(35-2)28(34)19-25)9-7-5-6-8-17-33-18-16-24-20-30(36-3)31(37-4)21-26(24)22-33/h10-15,19-21,32,34H,5-9,16-18,22H2,1-4H3
• InChIKey: HNNRIVDZVTZPSR-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.75
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylphenyl)sulfanylheptyl]-2-methoxyphenol?

The IUPAC name of 5-[7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylphenyl)sulfanylheptyl]-2-methoxyphenol (CID 10602427) is 5-[7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylphenyl)sulfanylheptyl]-2-methoxyphenol.

What is the SMILES notation for 5-[7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylphenyl)sulfanylheptyl]-2-methoxyphenol?

The canonical SMILES for 5-[7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylphenyl)sulfanylheptyl]-2-methoxyphenol is COc1ccc(C(CCCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1O.

What is the InChIKey of 5-[7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylphenyl)sulfanylheptyl]-2-methoxyphenol?

The InChIKey is HNNRIVDZVTZPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO4S/c1-23-10-13-27(14-11-23)38-32(25-12-15-29(35-2)28(34)19-25)9-7-5-6-8-17-33-18-16-24-20-30(36-3)31(37-4)21-26(24)22-33/h10-15,19-21,32,34H,5-9,16-18,22H2,1-4H3.

What are the key properties of 5-[7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylphenyl)sulfanylheptyl]-2-methoxyphenol?

5-[7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylphenyl)sulfanylheptyl]-2-methoxyphenol has a molecular weight of 535.75 g/mol, XLogP of 7.57, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylphenyl)sulfanylheptyl]-2-methoxyphenol is sourced from PubChem (CID 10602427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).