(3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one

C21H28N6O3 — CID 95199038

IUPAC(3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one
SMILESO=C(c1ncn[nH]1)N1CCN(C[C@@]2(O)CCCN(CCc3ccccc3)C2=O)CC1
InChIInChI=1S/C21H28N6O3/c28-19(18-22-16-23-24-18)26-13-11-25(12-14-26)15-21(30)8-4-9-27(20(21)29)10-7-17-5-2-1-3-6-17/h1-3,5-6,16,30H,4,7-15H2,(H,22,23,24)/t21-/m0/s1
InChIKeyDRCDOOGKHOUUIP-NRFANRHFSA-N
MW412.49 g/mol
LogP0.16
Rot. Bonds6

About (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one

(3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one (PubChem CID 95199038) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one
PubChem CID95199038
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name(3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one
SMILESO=C(c1ncn[nH]1)N1CCN(C[C@@]2(O)CCCN(CCc3ccccc3)C2=O)CC1
InChIInChI=1S/C21H28N6O3/c28-19(18-22-16-23-24-18)26-13-11-25(12-14-26)15-21(30)8-4-9-27(20(21)29)10-7-17-5-2-1-3-6-17/h1-3,5-6,16,30H,4,7-15H2,(H,22,23,24)/t21-/m0/s1
InChIKeyDRCDOOGKHOUUIP-NRFANRHFSA-N
XLogP0.16
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-1,4-diazepan-5-one
CID 56701666
(3S)-3-hydroxy-3-[(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-one
CID 95210457
1-cyclopentyl-4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]piperazin-2-one
CID 56707867
methyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate
CID 56711235
(4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 4133383
4-[[(3R)-3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl]piperazin-2-one
CID 95218993
3-[(cyclopentylamino)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
CID 45220478
3-hydroxy-1-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylethylamino)methyl]piperidin-2-one
CID 56711538
3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-(2-phenylethyl)piperidin-2-one
CID 56701415
3-hydroxy-3-[[(2-oxo-2-piperazin-1-ylethyl)amino]methyl]-1-(2-phenylethyl)piperidin-2-one;dihydrochloride
CID 154891709
(3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one
CID 28641247
(3S)-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-phenylethyl)piperidin-2-one
CID 95227431

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one?
The IUPAC name of (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one (CID 95199038) is (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one is O=C(c1ncn[nH]1)N1CCN(C[C@@]2(O)CCCN(CCc3ccccc3)C2=O)CC1.
What is the InChIKey of (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one?
The InChIKey is DRCDOOGKHOUUIP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28N6O3/c28-19(18-22-16-23-24-18)26-13-11-25(12-14-26)15-21(30)8-4-9-27(20(21)29)10-7-17-5-2-1-3-6-17/h1-3,5-6,16,30H,4,7-15H2,(H,22,23,24)/t21-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one?
(3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one has a molecular weight of 412.49 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one is sourced from PubChem (CID 95199038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).