(4S)-N-[(1S,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide

C27H39N3O2 — CID 121313828

IUPAC(4S)-N-[(1S,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide
SMILESCc1cccc2ccc(N3CC[C@H](C(=O)N[C@H]4CCC[C@H](C(C)(C)O)C4)C(C)(C)C3)nc12
InChIInChI=1S/C27H39N3O2/c1-18-8-6-9-19-12-13-23(29-24(18)19)30-15-14-22(26(2,3)17-30)25(31)28-21-11-7-10-20(16-21)27(4,5)32/h6,8-9,12-13,20-22,32H,7,10-11,14-17H2,1-5H3,(H,28,31)/t20-,21-,22+/m0/s1
InChIKeyKSYQGTKDSZVMEL-FDFHNCONSA-N
MW437.63 g/mol
LogP4.84
Rot. Bonds4

About (4S)-N-[(1S,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide

(4S)-N-[(1S,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide (PubChem CID 121313828) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is (4S)-N-[(1S,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(1S,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide
PubChem CID121313828
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name(4S)-N-[(1S,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide
SMILESCc1cccc2ccc(N3CC[C@H](C(=O)N[C@H]4CCC[C@H](C(C)(C)O)C4)C(C)(C)C3)nc12
InChIInChI=1S/C27H39N3O2/c1-18-8-6-9-19-12-13-23(29-24(18)19)30-15-14-22(26(2,3)17-30)25(31)28-21-11-7-10-20(16-21)27(4,5)32/h6,8-9,12-13,20-22,32H,7,10-11,14-17H2,1-5H3,(H,28,31)/t20-,21-,22+/m0/s1
InChIKeyKSYQGTKDSZVMEL-FDFHNCONSA-N
XLogP4.84
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-Anhydro-2,3,4-Trideoxy-3-{[(4s)-3,3-Dimethyl-1-(8-Methylquinolin-2-Yl)piperidine-4-Carbonyl]amino}-D-Erythro-Hexitol
CID 121313704
(4S)-N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide
CID 121313880
(4S)-N-[(1S,3S)-3-(hydroxymethyl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide
CID 121313890
4-methyl-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]cyclohexanecarboxamide
CID 15999877
4-methyl-N-[4-methyl-2-(piperidin-1-yl)quinolin-6-yl]cyclohexane-1-carboxamide
CID 16002169
N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]succinamide
CID 16188839
(4S)-3,3-dimethyl-1-(8-methylquinolin-2-yl)-N-[(3S)-oxan-3-yl]piperidine-4-carboxamide
CID 121313869
(4S)-3,3-dimethyl-N-[(2R)-3-methylbutan-2-yl]-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide
CID 121313879
(4S)-1-(8-chloroquinolin-2-yl)-N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylpiperidine-4-carboxamide
CID 121313882
N-[4-Methyl-2-(piperidin-1-YL)quinolin-6-YL]-4-oxo-4-(4-phenylpiperazin-1-YL)butanamide
CID 15988938
N-butyl-N-methyl-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]succinamide
CID 16188609
N-{2-[butyl(ethyl)amino]ethyl}-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]succinamide
CID 16188610

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(1S,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide?
The IUPAC name of (4S)-N-[(1S,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide (CID 121313828) is (4S)-N-[(1S,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(1S,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(1S,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide is Cc1cccc2ccc(N3CC[C@H](C(=O)N[C@H]4CCC[C@H](C(C)(C)O)C4)C(C)(C)C3)nc12.
What is the InChIKey of (4S)-N-[(1S,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide?
The InChIKey is KSYQGTKDSZVMEL-FDFHNCONSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-18-8-6-9-19-12-13-23(29-24(18)19)30-15-14-22(26(2,3)17-30)25(31)28-21-11-7-10-20(16-21)27(4,5)32/h6,8-9,12-13,20-22,32H,7,10-11,14-17H2,1-5H3,(H,28,31)/t20-,21-,22+/m0/s1.
What are the key properties of (4S)-N-[(1S,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide?
(4S)-N-[(1S,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide has a molecular weight of 437.63 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(1S,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 121313828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).