N-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-3-hydroxy-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide

C31H38N4O3 — CID 71768938

IUPACN-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-3-hydroxy-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide
SMILESCCNC(=O)[C@H]1CCC[C@H](NC(=O)C2CCN(c3nc4ccc(C)cc4cc3-c3ccccc3)CC2O)C1
InChIInChI=1S/C31H38N4O3/c1-3-32-30(37)22-10-7-11-24(17-22)33-31(38)25-14-15-35(19-28(25)36)29-26(21-8-5-4-6-9-21)18-23-16-20(2)12-13-27(23)34-29/h4-6,8-9,12-13,16,18,22,24-25,28,36H,3,7,10-11,14-15,17,19H2,1-2H3,(H,32,37)(H,33,38)/t22-,24-,25?,28?/m0/s1
InChIKeyKUMYFBXPHBFASM-OQQCOVTOSA-N
MW514.67 g/mol
LogP4.21
Rot. Bonds6

About N-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-3-hydroxy-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide

N-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-3-hydroxy-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide (PubChem CID 71768938) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-3-hydroxy-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-3-hydroxy-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide
PubChem CID71768938
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC NameN-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-3-hydroxy-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide
SMILESCCNC(=O)[C@H]1CCC[C@H](NC(=O)C2CCN(c3nc4ccc(C)cc4cc3-c3ccccc3)CC2O)C1
InChIInChI=1S/C31H38N4O3/c1-3-32-30(37)22-10-7-11-24(17-22)33-31(38)25-14-15-35(19-28(25)36)29-26(21-8-5-4-6-9-21)18-23-16-20(2)12-13-27(23)34-29/h4-6,8-9,12-13,16,18,22,24-25,28,36H,3,7,10-11,14-15,17,19H2,1-2H3,(H,32,37)(H,33,38)/t22-,24-,25?,28?/m0/s1
InChIKeyKUMYFBXPHBFASM-OQQCOVTOSA-N
XLogP4.21
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(ethylamino)-2-oxoethyl]cyclohexyl]-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide
CID 71768841
N-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-1-(5-phenylthieno[2,3-b]pyridin-6-yl)piperidine-4-carboxamide
CID 71766256
2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide
CID 140681712
[4-(cyclohexylamino)-1-[6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)quinolin-2-yl]piperidin-3-yl]methanol
CID 118263872
2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide
CID 163668702
(3S)-N-cyclooctyl-1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxamide
CID 30454576
(3R)-N-ethyl-1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 95222188
N-cyclohexyl-1-(3-ethoxyquinoxalin-2-yl)piperidine-3-carboxamide
CID 50752811
N-butyl-1-(6-methylquinazolin-4-yl)piperidine-3-carboxamide
CID 133278233
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 94764138
N-[(3-methylphenyl)methyl]-1-(3-propoxyquinoxalin-2-yl)piperidine-3-carboxamide
CID 50752891
N-ethyl-1-(5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 133278572

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-3-hydroxy-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-3-hydroxy-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide (CID 71768938) is N-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-3-hydroxy-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-3-hydroxy-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-3-hydroxy-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide is CCNC(=O)[C@H]1CCC[C@H](NC(=O)C2CCN(c3nc4ccc(C)cc4cc3-c3ccccc3)CC2O)C1.
What is the InChIKey of N-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-3-hydroxy-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide?
The InChIKey is KUMYFBXPHBFASM-OQQCOVTOSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-3-32-30(37)22-10-7-11-24(17-22)33-31(38)25-14-15-35(19-28(25)36)29-26(21-8-5-4-6-9-21)18-23-16-20(2)12-13-27(23)34-29/h4-6,8-9,12-13,16,18,22,24-25,28,36H,3,7,10-11,14-15,17,19H2,1-2H3,(H,32,37)(H,33,38)/t22-,24-,25?,28?/m0/s1.
What are the key properties of N-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-3-hydroxy-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide?
N-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-3-hydroxy-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-(ethylcarbamoyl)cyclohexyl]-3-hydroxy-1-(6-methyl-3-phenylquinolin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 71768938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).