2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutyl)quinoline-4-carboxamide

C31H33N3O3 — CID 46091074

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutyl)quinoline-4-carboxamide

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutyl)quinoline-4-carboxamide (PubChem CID 46091074) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutyl)quinoline-4-carboxamide
• PubChem CID: 46091074
• Molecular Formula: C31H33N3O3
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.25
• IUPAC Name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutyl)quinoline-4-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(c1cc(C(=O)NCCCCc3ccccc3)c3ccccc3n1)CC2
• InChI: InChI=1S/C31H33N3O3/c1-36-28-18-23-15-17-34(21-24(23)19-29(28)37-2)30-20-26(25-13-6-7-14-27(25)33-30)31(35)32-16-9-8-12-22-10-4-3-5-11-22/h3-7,10-11,13-14,18-20H,8-9,12,15-17,21H2,1-2H3,(H,32,35)
• InChIKey: KFIWYDLXPKSSEZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutyl)quinoline-4-carboxamide?

The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutyl)quinoline-4-carboxamide (CID 46091074) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutyl)quinoline-4-carboxamide.

What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutyl)quinoline-4-carboxamide?

The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutyl)quinoline-4-carboxamide is COc1cc2c(cc1OC)CN(c1cc(C(=O)NCCCCc3ccccc3)c3ccccc3n1)CC2.

What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutyl)quinoline-4-carboxamide?

The InChIKey is KFIWYDLXPKSSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-36-28-18-23-15-17-34(21-24(23)19-29(28)37-2)30-20-26(25-13-6-7-14-27(25)33-30)31(35)32-16-9-8-12-22-10-4-3-5-11-22/h3-7,10-11,13-14,18-20H,8-9,12,15-17,21H2,1-2H3,(H,32,35).

What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutyl)quinoline-4-carboxamide?

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutyl)quinoline-4-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutyl)quinoline-4-carboxamide is sourced from PubChem (CID 46091074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).