N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide

C34H39N5O — CID 91147223

IUPACN-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCN(c3ccccn3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C34H39N5O/c1-25(26-12-4-2-5-13-26)36-34(40)32-28-16-8-9-17-30(28)37-33(27-14-6-3-7-15-27)29(32)24-38-20-22-39(23-21-38)31-18-10-11-19-35-31/h3,6-11,14-19,25-26H,2,4-5,12-13,20-24H2,1H3,(H,36,40)/t25-/m0/s1
InChIKeyRJAQGXLBRXWRNA-VWLOTQADSA-N
MW533.72 g/mol
LogP6.32
Rot. Bonds7

About N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide

N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide (PubChem CID 91147223) has the molecular formula C34H39N5O and a molecular weight of 533.72 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide
PubChem CID91147223
Molecular FormulaC34H39N5O
Molecular Weight533.72 g/mol
Exact Mass533.32
IUPAC NameN-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCN(c3ccccn3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C34H39N5O/c1-25(26-12-4-2-5-13-26)36-34(40)32-28-16-8-9-17-30(28)37-33(27-14-6-3-7-15-27)29(32)24-38-20-22-39(23-21-38)31-18-10-11-19-35-31/h3,6-11,14-19,25-26H,2,4-5,12-13,20-24H2,1H3,(H,36,40)/t25-/m0/s1
InChIKeyRJAQGXLBRXWRNA-VWLOTQADSA-N
XLogP6.32
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-cyclohexylethyl]-3-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
CID 10301364
N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
CID 10165563
N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
CID 10303190
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]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
CID 10184812
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
2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 10189007
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide (CID 91147223) is N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCN(c3ccccn3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide?
The InChIKey is RJAQGXLBRXWRNA-VWLOTQADSA-N. The full InChI is InChI=1S/C34H39N5O/c1-25(26-12-4-2-5-13-26)36-34(40)32-28-16-8-9-17-30(28)37-33(27-14-6-3-7-15-27)29(32)24-38-20-22-39(23-21-38)31-18-10-11-19-35-31/h3,6-11,14-19,25-26H,2,4-5,12-13,20-24H2,1H3,(H,36,40)/t25-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide?
N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide has a molecular weight of 533.72 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 91147223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).