(3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C30H41N3O6 — CID 92653871

About (3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92653871) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is (3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 92653871
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: (3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COc1ccc([C@H]2[C@@H](C(=O)NCCCN3CCCCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC
• InChI: InChI=1S/C30H41N3O6/c1-32-28(20-11-12-23(36-2)24(17-20)37-3)27(21-18-25(38-4)26(39-5)19-22(21)30(32)35)29(34)31-13-10-16-33-14-8-6-7-9-15-33/h11-12,17-19,27-28H,6-10,13-16H2,1-5H3,(H,31,34)/t27-,28-/m0/s1
• InChIKey: GFCCZZCLKPBHLH-NSOVKSMOSA-N
• XLogP: 4.01
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
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 (3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 92653871) is (3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@H]2[C@@H](C(=O)NCCCN3CCCCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC.

What is the InChIKey of (3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is GFCCZZCLKPBHLH-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-32-28(20-11-12-23(36-2)24(17-20)37-3)27(21-18-25(38-4)26(39-5)19-22(21)30(32)35)29(34)31-13-10-16-33-14-8-6-7-9-15-33/h11-12,17-19,27-28H,6-10,13-16H2,1-5H3,(H,31,34)/t27-,28-/m0/s1.

What are the key properties of (3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 539.67 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92653871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).