6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide

C31H40N4O4S — CID 46372035

About 6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide

6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 46372035) has the molecular formula C31H40N4O4S and a molecular weight of 564.75 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
• PubChem CID: 46372035
• Molecular Formula: C31H40N4O4S
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.28
• IUPAC Name: 6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
• SMILES: O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12
• InChI: InChI=1S/C31H40N4O4S/c36-30-23-28(27-22-26(11-12-29(27)33-30)40(38,39)35-17-6-1-2-7-18-35)31(37)32-15-8-16-34-19-13-25(14-20-34)21-24-9-4-3-5-10-24/h3-5,9-12,22-23,25H,1-2,6-8,13-21H2,(H,32,37)(H,33,36)
• InChIKey: MEGIBDHTUMENJQ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
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 6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide?

The IUPAC name of 6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide (CID 46372035) is 6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide.

What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide?

The canonical SMILES for 6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide is O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12.

What is the InChIKey of 6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide?

The InChIKey is MEGIBDHTUMENJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4S/c36-30-23-28(27-22-26(11-12-29(27)33-30)40(38,39)35-17-6-1-2-7-18-35)31(37)32-15-8-16-34-19-13-25(14-20-34)21-24-9-4-3-5-10-24/h3-5,9-12,22-23,25H,1-2,6-8,13-21H2,(H,32,37)(H,33,36).

What are the key properties of 6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide?

6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 564.75 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 46372035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).