3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one

C16H24N2O4 — CID 155918250

IUPAC3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCCC[C@@]1(CO)CN(C(=O)c2ccc(C)[nH]c2=O)CC[C@H]1O
InChIInChI=1S/C16H24N2O4/c1-3-7-16(10-19)9-18(8-6-13(16)20)15(22)12-5-4-11(2)17-14(12)21/h4-5,13,19-20H,3,6-10H2,1-2H3,(H,17,21)/t13-,16+/m1/s1
InChIKeyASGGXRVXFLSJIN-CJNGLKHVSA-N
MW308.38 g/mol
LogP0.67
Rot. Bonds4

About 3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one

3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one (PubChem CID 155918250) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
PubChem CID155918250
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCCC[C@@]1(CO)CN(C(=O)c2ccc(C)[nH]c2=O)CC[C@H]1O
InChIInChI=1S/C16H24N2O4/c1-3-7-16(10-19)9-18(8-6-13(16)20)15(22)12-5-4-11(2)17-14(12)21/h4-5,13,19-20H,3,6-10H2,1-2H3,(H,17,21)/t13-,16+/m1/s1
InChIKeyASGGXRVXFLSJIN-CJNGLKHVSA-N
XLogP0.67
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one with MolForge

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Related Compounds

4-[(3R,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-quinolin-2-one
CID 134701632
4-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 155910949
3-chloro-5-[(3R,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1H-pyridin-2-one
CID 134699659
1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 157012803
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 155496131
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 155505171
(3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155499155
(2,6-dimethylpyrimidin-4-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155498555
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 155508898
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone
CID 155499464
3-ethyl-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 104772680
1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 155492666

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one (CID 155918250) is 3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one is CCC[C@@]1(CO)CN(C(=O)c2ccc(C)[nH]c2=O)CC[C@H]1O.
What is the InChIKey of 3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one?
The InChIKey is ASGGXRVXFLSJIN-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-3-7-16(10-19)9-18(8-6-13(16)20)15(22)12-5-4-11(2)17-14(12)21/h4-5,13,19-20H,3,6-10H2,1-2H3,(H,17,21)/t13-,16+/m1/s1.
What are the key properties of 3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one?
3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one has a molecular weight of 308.38 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 155918250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).