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

C27H34N4O4S — CID 20967939

IUPACN-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide
SMILESCCCCN(CCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12)c1ccccc1
InChIInChI=1S/C27H34N4O4S/c1-2-3-15-30(21-10-5-4-6-11-21)16-9-14-28-27(33)24-20-26(32)29-25-13-12-22(19-23(24)25)36(34,35)31-17-7-8-18-31/h4-6,10-13,19-20H,2-3,7-9,14-18H2,1H3,(H,28,33)(H,29,32)
InChIKeyLOYKAPWUYRAOSO-UHFFFAOYSA-N
MW510.66 g/mol
LogP3.74
Rot. Bonds11

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

N-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide (PubChem CID 20967939) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide
PubChem CID20967939
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC NameN-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide
SMILESCCCCN(CCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12)c1ccccc1
InChIInChI=1S/C27H34N4O4S/c1-2-3-15-30(21-10-5-4-6-11-21)16-9-14-28-27(33)24-20-26(32)29-25-13-12-22(19-23(24)25)36(34,35)31-17-7-8-18-31/h4-6,10-13,19-20H,2-3,7-9,14-18H2,1H3,(H,28,33)(H,29,32)
InChIKeyLOYKAPWUYRAOSO-UHFFFAOYSA-N
XLogP3.74
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 53.74
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]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 129448135
6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 20967890
6-(azepan-1-ylsulfinyl)-N-[3-(N-butylanilino)propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 70341994
N-[3-[benzyl(butyl)amino]propyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 129448141
6-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)-2-oxo-1H-quinoline-4-carboxamide
CID 15996678
2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium
CID 5086035
6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide
CID 22427069
6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 46372035
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-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 22427070
2-oxo-6-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)-1H-quinoline-4-carboxamide
CID 5008714
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide?
The IUPAC name of N-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide (CID 20967939) is N-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide is CCCCN(CCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12)c1ccccc1.
What is the InChIKey of N-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide?
The InChIKey is LOYKAPWUYRAOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-2-3-15-30(21-10-5-4-6-11-21)16-9-14-28-27(33)24-20-26(32)29-25-13-12-22(19-23(24)25)36(34,35)31-17-7-8-18-31/h4-6,10-13,19-20H,2-3,7-9,14-18H2,1H3,(H,28,33)(H,29,32).
What are the key properties of N-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide?
N-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide has a molecular weight of 510.66 g/mol, XLogP of 3.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide is sourced from PubChem (CID 20967939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).