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

C29H38N4O3S — CID 70341994

IUPAC6-(azepan-1-ylsulfinyl)-N-[3-(N-butylanilino)propyl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCCCCN(CCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)N3CCCCCC3)cc12)c1ccccc1
InChIInChI=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)
InChIKeyWXBBQULFMBXHCB-UHFFFAOYSA-N
MW522.72 g/mol
LogP4.85
Rot. Bonds11

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 Name6-(azepan-1-ylsulfinyl)-N-[3-(N-butylanilino)propyl]-2-oxo-1H-quinoline-4-carboxamide
PubChem CID70341994
Molecular FormulaC29H38N4O3S
Molecular Weight522.72 g/mol
Exact Mass522.27
IUPAC Name6-(azepan-1-ylsulfinyl)-N-[3-(N-butylanilino)propyl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCCCCN(CCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)N3CCCCCC3)cc12)c1ccccc1
InChIInChI=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)
InChIKeyWXBBQULFMBXHCB-UHFFFAOYSA-N
XLogP4.85
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.72
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).