6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide

C25H38N4O4S — CID 20967890

IUPAC6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCCCCN(CC)CCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIInChI=1S/C25H38N4O4S/c1-3-5-14-28(4-2)15-10-13-26-25(31)22-19-24(30)27-23-12-11-20(18-21(22)23)34(32,33)29-16-8-6-7-9-17-29/h11-12,18-19H,3-10,13-17H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyOLICECYDGYDHEU-UHFFFAOYSA-N
MW490.67 g/mol
LogP3.33
Rot. Bonds11

About 6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide

6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 20967890) has the molecular formula C25H38N4O4S and a molecular weight of 490.67 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide
PubChem CID20967890
Molecular FormulaC25H38N4O4S
Molecular Weight490.67 g/mol
Exact Mass490.26
IUPAC Name6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCCCCN(CC)CCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIInChI=1S/C25H38N4O4S/c1-3-5-14-28(4-2)15-10-13-26-25(31)22-19-24(30)27-23-12-11-20(18-21(22)23)34(32,33)29-16-8-6-7-9-17-29/h11-12,18-19H,3-10,13-17H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyOLICECYDGYDHEU-UHFFFAOYSA-N
XLogP3.33
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide
CID 20967939
N-[2-[bis(2-methylpropyl)amino]ethyl]-2-oxo-6-piperidin-1-ylsulfonyl-1H-quinoline-4-carboxamide
CID 20967956
6-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)-2-oxo-1H-quinoline-4-carboxamide
CID 15996678
6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide
CID 22427069
6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 22427070
N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 129448141
N-[3-(N-butylanilino)propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 129448135
2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium
CID 5086035
6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 46372035
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-N-(3-piperidin-1-ylpropyl)-1H-quinoline-4-carboxamide
CID 15994470
2-oxo-6-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)-1H-quinoline-4-carboxamide
CID 5008714

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide (CID 20967890) is 6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide is CCCCN(CC)CCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is OLICECYDGYDHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4S/c1-3-5-14-28(4-2)15-10-13-26-25(31)22-19-24(30)27-23-12-11-20(18-21(22)23)34(32,33)29-16-8-6-7-9-17-29/h11-12,18-19H,3-10,13-17H2,1-2H3,(H,26,31)(H,27,30).
What are the key properties of 6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide?
6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 490.67 g/mol, XLogP of 3.33, 11 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-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 20967890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).