2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C31H40N4O3 — CID 71169012

About 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 71169012) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 71169012
• Molecular Formula: C31H40N4O3
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.31
• IUPAC Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COCCN1C(=O)c2ccccc2C(C(=O)NCCCN2CCC(C)CC2)C1c1cn(C)c2ccccc12
• InChI: InChI=1S/C31H40N4O3/c1-22-13-17-34(18-14-22)16-8-15-32-30(36)28-24-10-4-5-11-25(24)31(37)35(19-20-38-3)29(28)26-21-33(2)27-12-7-6-9-23(26)27/h4-7,9-12,21-22,28-29H,8,13-20H2,1-3H3,(H,32,36)
• InChIKey: RTHUMNCTGZXYRU-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	4.34
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-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 71169012) is 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)NCCCN2CCC(C)CC2)C1c1cn(C)c2ccccc12.

What is the InChIKey of 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is RTHUMNCTGZXYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-22-13-17-34(18-14-22)16-8-15-32-30(36)28-24-10-4-5-11-25(24)31(37)35(19-20-38-3)29(28)26-21-33(2)27-12-7-6-9-23(26)27/h4-7,9-12,21-22,28-29H,8,13-20H2,1-3H3,(H,32,36).

What are the key properties of 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 516.69 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 71169012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).