(4S)-1-(pyridin-4-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one

C18H22N6O2 — CID 97281518

IUPAC(4S)-1-(pyridin-4-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCC(c3ncn[nH]3)CC2)CN1Cc1ccncc1
InChIInChI=1S/C18H22N6O2/c25-16-9-15(11-24(16)10-13-1-5-19-6-2-13)18(26)23-7-3-14(4-8-23)17-20-12-21-22-17/h1-2,5-6,12,14-15H,3-4,7-11H2,(H,20,21,22)/t15-/m0/s1
InChIKeyUCLMKNOECCCHSD-HNNXBMFYSA-N
MW354.41 g/mol
LogP0.95
Rot. Bonds4

About (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one

(4S)-1-(pyridin-4-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 97281518) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(pyridin-4-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one
PubChem CID97281518
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name(4S)-1-(pyridin-4-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCC(c3ncn[nH]3)CC2)CN1Cc1ccncc1
InChIInChI=1S/C18H22N6O2/c25-16-9-15(11-24(16)10-13-1-5-19-6-2-13)18(26)23-7-3-14(4-8-23)17-20-12-21-22-17/h1-2,5-6,12,14-15H,3-4,7-11H2,(H,20,21,22)/t15-/m0/s1
InChIKeyUCLMKNOECCCHSD-HNNXBMFYSA-N
XLogP0.95
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-(pyridin-2-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 96783398
4-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 131921234
4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 74233567
(4R)-4-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 51593241
(4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 97196301
4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 113184102
4-(4-phenylpiperidine-1-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 143724939
pyrrolidin-1-yl-[5-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]piperidin-3-yl]methanone
CID 156606511
pyrrolidin-1-yl-[(3S,5S)-5-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]piperidin-3-yl]methanone
CID 133118108
1-benzyl-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561502
N-[1-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 108557384
(4R)-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 52735985

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one (CID 97281518) is (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one is O=C1C[C@H](C(=O)N2CCC(c3ncn[nH]3)CC2)CN1Cc1ccncc1.
What is the InChIKey of (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is UCLMKNOECCCHSD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N6O2/c25-16-9-15(11-24(16)10-13-1-5-19-6-2-13)18(26)23-7-3-14(4-8-23)17-20-12-21-22-17/h1-2,5-6,12,14-15H,3-4,7-11H2,(H,20,21,22)/t15-/m0/s1.
What are the key properties of (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one?
(4S)-1-(pyridin-4-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 354.41 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 97281518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).