8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid

C25H33NO4 — CID 22662976

About 8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid

8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid (PubChem CID 22662976) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid.

Molecular Properties

• Compound Name: 8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
• PubChem CID: 22662976
• Molecular Formula: C25H33NO4
• Molecular Weight: 411.54 g/mol
• Exact Mass: 411.24
• IUPAC Name: 8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
• SMILES: COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCCCC(=O)O)CC2
• InChI: InChI=1S/C25H33NO4/c1-29-22-17-20-14-16-26(15-10-5-3-4-9-13-24(27)28)25(19-11-7-6-8-12-19)21(20)18-23(22)30-2/h6-8,11-12,17-18,25H,3-5,9-10,13-16H2,1-2H3,(H,27,28)
• InChIKey: DDYNKVBEBPTHFP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.54
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid?

The IUPAC name of 8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid (CID 22662976) is 8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid.

What is the SMILES notation for 8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid?

The canonical SMILES for 8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid is COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCCCC(=O)O)CC2.

What is the InChIKey of 8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid?

The InChIKey is DDYNKVBEBPTHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-29-22-17-20-14-16-26(15-10-5-3-4-9-13-24(27)28)25(19-11-7-6-8-12-19)21(20)18-23(22)30-2/h6-8,11-12,17-18,25H,3-5,9-10,13-16H2,1-2H3,(H,27,28).

What are the key properties of 8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid?

8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid has a molecular weight of 411.54 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid is sourced from PubChem (CID 22662976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).