6-(azepan-1-ylsulfinyl)-N-[3-(N-butylanilino)propyl]-2-oxo-1H-quinoline-4-carboxamide

C29H38N4O3S — CID 70341994

About 6-(azepan-1-ylsulfinyl)-N-[3-(N-butylanilino)propyl]-2-oxo-1H-quinoline-4-carboxamide

6-(azepan-1-ylsulfinyl)-N-[3-(N-butylanilino)propyl]-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 70341994) has the molecular formula C29H38N4O3S and a molecular weight of 522.72 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfinyl)-N-[3-(N-butylanilino)propyl]-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-(azepan-1-ylsulfinyl)-N-[3-(N-butylanilino)propyl]-2-oxo-1H-quinoline-4-carboxamide
• PubChem CID: 70341994
• Molecular Formula: C29H38N4O3S
• Molecular Weight: 522.72 g/mol
• Exact Mass: 522.27
• IUPAC Name: 6-(azepan-1-ylsulfinyl)-N-[3-(N-butylanilino)propyl]-2-oxo-1H-quinoline-4-carboxamide
• SMILES: CCCCN(CCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)N3CCCCCC3)cc12)c1ccccc1
• InChI: InChI=1S/C29H38N4O3S/c1-2-3-17-32(23-12-7-6-8-13-23)18-11-16-30-29(35)26-22-28(34)31-27-15-14-24(21-25(26)27)37(36)33-19-9-4-5-10-20-33/h6-8,12-15,21-22H,2-5,9-11,16-20H2,1H3,(H,30,35)(H,31,34)
• InChIKey: WXBBQULFMBXHCB-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.72
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-ylsulfinyl)-N-[3-(N-butylanilino)propyl]-2-oxo-1H-quinoline-4-carboxamide?

The IUPAC name of 6-(azepan-1-ylsulfinyl)-N-[3-(N-butylanilino)propyl]-2-oxo-1H-quinoline-4-carboxamide (CID 70341994) is 6-(azepan-1-ylsulfinyl)-N-[3-(N-butylanilino)propyl]-2-oxo-1H-quinoline-4-carboxamide.

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

The canonical SMILES for 6-(azepan-1-ylsulfinyl)-N-[3-(N-butylanilino)propyl]-2-oxo-1H-quinoline-4-carboxamide is CCCCN(CCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)N3CCCCCC3)cc12)c1ccccc1.

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

The InChIKey is WXBBQULFMBXHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3S/c1-2-3-17-32(23-12-7-6-8-13-23)18-11-16-30-29(35)26-22-28(34)31-27-15-14-24(21-25(26)27)37(36)33-19-9-4-5-10-20-33/h6-8,12-15,21-22H,2-5,9-11,16-20H2,1H3,(H,30,35)(H,31,34).

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

6-(azepan-1-ylsulfinyl)-N-[3-(N-butylanilino)propyl]-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 522.72 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azepan-1-ylsulfinyl)-N-[3-(N-butylanilino)propyl]-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 70341994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).