3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one

C20H25N3O3 — CID 97153532

IUPAC3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2CO)c(=O)[nH]c1C
InChIInChI=1S/C20H25N3O3/c1-14-10-18(19(25)21-15(14)2)20(26)23-9-8-22(12-17(23)13-24)11-16-6-4-3-5-7-16/h3-7,10,17,24H,8-9,11-13H2,1-2H3,(H,21,25)/t17-/m0/s1
InChIKeyPDVWHRVBGVCOOK-KRWDZBQOSA-N
MW355.44 g/mol
LogP1.31
Rot. Bonds4

About 3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one

3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one (PubChem CID 97153532) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
PubChem CID97153532
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2CO)c(=O)[nH]c1C
InChIInChI=1S/C20H25N3O3/c1-14-10-18(19(25)21-15(14)2)20(26)23-9-8-22(12-17(23)13-24)11-16-6-4-3-5-7-16/h3-7,10,17,24H,8-9,11-13H2,1-2H3,(H,21,25)/t17-/m0/s1
InChIKeyPDVWHRVBGVCOOK-KRWDZBQOSA-N
XLogP1.31
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 96575441
[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 96575442
[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(2-methylimidazo[1,2-a]pyridin-6-yl)methanone
CID 70761813
[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(2-methylimidazo[1,2-a]pyridin-6-yl)methanone
CID 96578541
[(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone
CID 139757452
[(2S)-1-amino-4-benzylpiperazin-2-yl]methanol
CID 71157233
(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
(1,4-dibenzylpiperazin-2-yl)methanol
CID 10827800
6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 136580423
(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid
CID 71268527
(2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide
CID 97284530
5,6-dimethyl-3-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 97122691

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one (CID 97153532) is 3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one is Cc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2CO)c(=O)[nH]c1C.
What is the InChIKey of 3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
The InChIKey is PDVWHRVBGVCOOK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-10-18(19(25)21-15(14)2)20(26)23-9-8-22(12-17(23)13-24)11-16-6-4-3-5-7-16/h3-7,10,17,24H,8-9,11-13H2,1-2H3,(H,21,25)/t17-/m0/s1.
What are the key properties of 3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one has a molecular weight of 355.44 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 97153532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).