N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide

C32H42N4O3S — CID 10303190

IUPACN-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCN(CCS(C)(=O)=O)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C32H42N4O3S/c1-24(25-11-5-3-6-12-25)33-32(37)30-27-15-9-10-16-29(27)34-31(26-13-7-4-8-14-26)28(30)23-36-19-17-35(18-20-36)21-22-40(2,38)39/h4,7-10,13-16,24-25H,3,5-6,11-12,17-23H2,1-2H3,(H,33,37)/t24-/m0/s1
InChIKeyXFXRXEQWDAKGCT-DEOSSOPVSA-N
MW562.78 g/mol
LogP4.76
Rot. Bonds9

About N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide

N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide (PubChem CID 10303190) has the molecular formula C32H42N4O3S and a molecular weight of 562.78 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
PubChem CID10303190
Molecular FormulaC32H42N4O3S
Molecular Weight562.78 g/mol
Exact Mass562.30
IUPAC NameN-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCN(CCS(C)(=O)=O)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C32H42N4O3S/c1-24(25-11-5-3-6-12-25)33-32(37)30-27-15-9-10-16-29(27)34-31(26-13-7-4-8-14-26)28(30)23-36-19-17-35(18-20-36)21-22-40(2,38)39/h4,7-10,13-16,24-25H,3,5-6,11-12,17-23H2,1-2H3,(H,33,37)/t24-/m0/s1
InChIKeyXFXRXEQWDAKGCT-DEOSSOPVSA-N
XLogP4.76
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.78
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
CID 10165563
N-[(1S)-1-cyclohexylethyl]-3-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
CID 10301364
N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide
CID 91147223
4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid
CID 91569436
N-[(1S)-1-cyclohexylethyl]-3-[[3-oxo-4-(3-piperazin-1-ylpropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
CID 91325227
N-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
CID 10227119
N-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide
CID 86611347
N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 10165926
N-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
CID 10184812
2-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-thiophen-2-ylquinolin-3-yl]methyl]-2-oxopiperazin-1-yl]acetic acid
CID 58663039
N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride
CID 159520685
2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 10189007

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide (CID 10303190) is N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCN(CCS(C)(=O)=O)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is XFXRXEQWDAKGCT-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H42N4O3S/c1-24(25-11-5-3-6-12-25)33-32(37)30-27-15-9-10-16-29(27)34-31(26-13-7-4-8-14-26)28(30)23-36-19-17-35(18-20-36)21-22-40(2,38)39/h4,7-10,13-16,24-25H,3,5-6,11-12,17-23H2,1-2H3,(H,33,37)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide?
N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 562.78 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 10303190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).