3-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one

C16H25N3O3 — CID 126451376

IUPAC3-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one
SMILESCc1[nH]c(=O)c(C(=O)N2CCN(C)[C@@H](CCO)C2)c(C)c1C
InChIInChI=1S/C16H25N3O3/c1-10-11(2)14(15(21)17-12(10)3)16(22)19-7-6-18(4)13(9-19)5-8-20/h13,20H,5-9H2,1-4H3,(H,17,21)/t13-/m0/s1
InChIKeyBRQZBODOHCZXLI-ZDUSSCGKSA-N
MW307.39 g/mol
LogP0.44
Rot. Bonds3

About 3-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one

3-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one (PubChem CID 126451376) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one
PubChem CID126451376
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name3-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one
SMILESCc1[nH]c(=O)c(C(=O)N2CCN(C)[C@@H](CCO)C2)c(C)c1C
InChIInChI=1S/C16H25N3O3/c1-10-11(2)14(15(21)17-12(10)3)16(22)19-7-6-18(4)13(9-19)5-8-20/h13,20H,5-9H2,1-4H3,(H,17,21)/t13-/m0/s1
InChIKeyBRQZBODOHCZXLI-ZDUSSCGKSA-N
XLogP0.44
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4,5,6-trimethyl-2-oxo-1H-pyridine-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 121495469
(5-hydroxy-1,2-dimethylindol-3-yl)-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 70761632
(4-ethyl-5-methylthiophen-3-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 28850329
3-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one
CID 121494382
4,5,6-trimethyl-3-[4-(oxolane-2-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 134699227
5-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
CID 115775106
[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone
CID 95885617
4,5,6-trimethyl-3-[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 91833899
[3-(2-aminoethoxy)phenyl]-[(3R)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 126428666
[4-(3-fluoro-4-hydroxyphenyl)phenyl]-[(3R)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 126432795
4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-methylpiperazine-2-carboxylic acid
CID 56705242
[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(1H-indol-6-yl)phenyl]methanone
CID 118769094

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one (CID 126451376) is 3-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one is Cc1[nH]c(=O)c(C(=O)N2CCN(C)[C@@H](CCO)C2)c(C)c1C.
What is the InChIKey of 3-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one?
The InChIKey is BRQZBODOHCZXLI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-10-11(2)14(15(21)17-12(10)3)16(22)19-7-6-18(4)13(9-19)5-8-20/h13,20H,5-9H2,1-4H3,(H,17,21)/t13-/m0/s1.
What are the key properties of 3-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one?
3-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one has a molecular weight of 307.39 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one is sourced from PubChem (CID 126451376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).