N-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide

C24H31N3O4S — CID 40782973

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCCC4=CCCCC4)c3c2)C1
InChIInChI=1S/C24H31N3O4S/c1-17-6-5-13-27(16-17)32(30,31)19-9-10-22-20(14-19)21(15-23(28)26-22)24(29)25-12-11-18-7-3-2-4-8-18/h7,9-10,14-15,17H,2-6,8,11-13,16H2,1H3,(H,25,29)(H,26,28)/t17-/m0/s1
InChIKeyWDUCFWHVQZLMBS-KRWDZBQOSA-N
MW457.60 g/mol
LogP3.57
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 40782973) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
PubChem CID40782973
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCCC4=CCCCC4)c3c2)C1
InChIInChI=1S/C24H31N3O4S/c1-17-6-5-13-27(16-17)32(30,31)19-9-10-22-20(14-19)21(15-23(28)26-22)24(29)25-12-11-18-7-3-2-4-8-18/h7,9-10,14-15,17H,2-6,8,11-13,16H2,1H3,(H,25,29)(H,26,28)/t17-/m0/s1
InChIKeyWDUCFWHVQZLMBS-KRWDZBQOSA-N
XLogP3.57
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-6-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 42427772
6-(3-methylpiperidin-1-yl)sulfonyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 3422172
N-[2-(cyclohexen-1-yl)ethyl]-6-(diethylsulfamoyl)-2-oxo-1H-quinoline-4-carboxamide
CID 27666353
6-(3-methylpiperidin-1-yl)sulfonyl-2-oxo-N-(4-phenylbutan-2-yl)-1H-quinoline-4-carboxamide
CID 6624382
N-[(2-methoxyphenyl)methyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 92695948
6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 22427070
6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide
CID 22427069
6-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)-2-oxo-1H-quinoline-4-carboxamide
CID 15996678
N-[2-(cyclohexen-1-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859102
2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium
CID 5086035
6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859308
N-[2-[bis(2-methylpropyl)amino]ethyl]-2-oxo-6-piperidin-1-ylsulfonyl-1H-quinoline-4-carboxamide
CID 20967956

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide (CID 40782973) is N-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide is C[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCCC4=CCCCC4)c3c2)C1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is WDUCFWHVQZLMBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-17-6-5-13-27(16-17)32(30,31)19-9-10-22-20(14-19)21(15-23(28)26-22)24(29)25-12-11-18-7-3-2-4-8-18/h7,9-10,14-15,17H,2-6,8,11-13,16H2,1H3,(H,25,29)(H,26,28)/t17-/m0/s1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 40782973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).