N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide

C30H40N4O4S — CID 129448141

About N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide

N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 129448141) has the molecular formula C30H40N4O4S and a molecular weight of 552.74 g/mol. Its IUPAC name is N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
• PubChem CID: 129448141
• Molecular Formula: C30H40N4O4S
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.28
• IUPAC Name: N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
• SMILES: CCCCN(CCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc12)Cc1ccccc1
• InChI: InChI=1S/C30H40N4O4S/c1-3-4-17-33(22-24-12-6-5-7-13-24)18-10-16-31-30(36)27-21-29(35)32-28-15-14-25(20-26(27)28)39(37,38)34-19-9-8-11-23(34)2/h5-7,12-15,20-21,23H,3-4,8-11,16-19,22H2,1-2H3,(H,31,36)(H,32,35)/t23-/m1/s1
• InChIKey: MQYCNGIOVPQSAK-HSZRJFAPSA-N
• XLogP: 4.51
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	4.51
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 N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?

The IUPAC name of N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide (CID 129448141) is N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide.

What is the SMILES notation for N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?

The canonical SMILES for N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide is CCCCN(CCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc12)Cc1ccccc1.

What is the InChIKey of N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?

The InChIKey is MQYCNGIOVPQSAK-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H40N4O4S/c1-3-4-17-33(22-24-12-6-5-7-13-24)18-10-16-31-30(36)27-21-29(35)32-28-15-14-25(20-26(27)28)39(37,38)34-19-9-8-11-23(34)2/h5-7,12-15,20-21,23H,3-4,8-11,16-19,22H2,1-2H3,(H,31,36)(H,32,35)/t23-/m1/s1.

What are the key properties of N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?

N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 552.74 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 129448141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).