N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide

C30H38N4O3S — CID 10165563

IUPACN-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
SMILESC[C@@H](NC(=O)c1c(CN2CCN(S(C)(=O)=O)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C30H38N4O3S/c1-22(23-11-5-3-6-12-23)31-30(35)28-25-15-9-10-16-27(25)32-29(24-13-7-4-8-14-24)26(28)21-33-17-19-34(20-18-33)38(2,36)37/h4,7-10,13-16,22-23H,3,5-6,11-12,17-21H2,1-2H3,(H,31,35)/t22-/m1/s1
InChIKeyRIQBEIWEWGVODZ-JOCHJYFZSA-N
MW534.73 g/mol
LogP4.68
Rot. Bonds7

About N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide

N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide (PubChem CID 10165563) has the molecular formula C30H38N4O3S and a molecular weight of 534.73 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
PubChem CID10165563
Molecular FormulaC30H38N4O3S
Molecular Weight534.73 g/mol
Exact Mass534.27
IUPAC NameN-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
SMILESC[C@@H](NC(=O)c1c(CN2CCN(S(C)(=O)=O)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C30H38N4O3S/c1-22(23-11-5-3-6-12-23)31-30(35)28-25-15-9-10-16-27(25)32-29(24-13-7-4-8-14-24)26(28)21-33-17-19-34(20-18-33)38(2,36)37/h4,7-10,13-16,22-23H,3,5-6,11-12,17-21H2,1-2H3,(H,31,35)/t22-/m1/s1
InChIKeyRIQBEIWEWGVODZ-JOCHJYFZSA-N
XLogP4.68
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
CID 10303190
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-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
CID 10227119
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]-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-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 10189007
2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid
CID 23497681
2-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-thiophen-2-ylquinolin-3-yl]methyl]-2-oxopiperazin-1-yl]acetic acid
CID 58663039

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide (CID 10165563) is N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide is C[C@@H](NC(=O)c1c(CN2CCN(S(C)(=O)=O)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1.
What is the InChIKey of N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is RIQBEIWEWGVODZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H38N4O3S/c1-22(23-11-5-3-6-12-23)31-30(35)28-25-15-9-10-16-27(25)32-29(24-13-7-4-8-14-24)26(28)21-33-17-19-34(20-18-33)38(2,36)37/h4,7-10,13-16,22-23H,3,5-6,11-12,17-21H2,1-2H3,(H,31,35)/t22-/m1/s1.
What are the key properties of N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide?
N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 534.73 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 10165563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).