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

C29H40N4O6 — CID 98183982

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

(3S,4S)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 98183982) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is (3S,4S)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 98183982
• Molecular Formula: C29H40N4O6
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.29
• IUPAC Name: (3S,4S)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COc1ccc([C@@H]2[C@@H](C(=O)NCCCN3CCN(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC
• InChI: InChI=1S/C29H40N4O6/c1-31-12-14-33(15-13-31)11-7-10-30-28(34)26-20-17-24(38-5)25(39-6)18-21(20)29(35)32(2)27(26)19-8-9-22(36-3)23(16-19)37-4/h8-9,16-18,26-27H,7,10-15H2,1-6H3,(H,30,34)/t26-,27+/m0/s1
• InChIKey: BNNYPBNFGINMKJ-RRPNLBNLSA-N
• XLogP: 2.39
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
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 (3S,4S)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4S)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 98183982) is (3S,4S)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for (3S,4S)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@@H]2[C@@H](C(=O)NCCCN3CCN(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC.

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

The InChIKey is BNNYPBNFGINMKJ-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-31-12-14-33(15-13-31)11-7-10-30-28(34)26-20-17-24(38-5)25(39-6)18-21(20)29(35)32(2)27(26)19-8-9-22(36-3)23(16-19)37-4/h8-9,16-18,26-27H,7,10-15H2,1-6H3,(H,30,34)/t26-,27+/m0/s1.

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

(3S,4S)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 2.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 98183982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).