1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one

C21H26N2O4 — CID 155500037

IUPAC1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
SMILESO=C(CCn1ccccc1=O)N1CC[C@@H](O)[C@@](CO)(Cc2ccccc2)C1
InChIInChI=1S/C21H26N2O4/c24-16-21(14-17-6-2-1-3-7-17)15-23(12-9-18(21)25)20(27)10-13-22-11-5-4-8-19(22)26/h1-8,11,18,24-25H,9-10,12-16H2/t18-,21+/m1/s1
InChIKeyBHEYGYHNUKQSMG-NQIIRXRSSA-N
MW370.45 g/mol
LogP1.05
Rot. Bonds6

About 1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one

1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one (PubChem CID 155500037) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
PubChem CID155500037
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
SMILESO=C(CCn1ccccc1=O)N1CC[C@@H](O)[C@@](CO)(Cc2ccccc2)C1
InChIInChI=1S/C21H26N2O4/c24-16-21(14-17-6-2-1-3-7-17)15-23(12-9-18(21)25)20(27)10-13-22-11-5-4-8-19(22)26/h1-8,11,18,24-25H,9-10,12-16H2/t18-,21+/m1/s1
InChIKeyBHEYGYHNUKQSMG-NQIIRXRSSA-N
XLogP1.05
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 155494221
3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 134700026
6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 155492396
1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155506833
1-[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-oxopropyl]pyridin-2-one
CID 103726896
4-[[1-[3-(2-oxo-1-pyridinyl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 70720465
3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 155498935
1-[3-oxo-3-[4-(4-phenylpyrazolidin-3-yl)piperidin-1-yl]propyl]pyridin-2-one
CID 78085466
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155501677
(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644
1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 134698119
(4aS,8aS)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147167

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one?
The IUPAC name of 1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one (CID 155500037) is 1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one.
What is the SMILES notation for 1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one?
The canonical SMILES for 1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one is O=C(CCn1ccccc1=O)N1CC[C@@H](O)[C@@](CO)(Cc2ccccc2)C1.
What is the InChIKey of 1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one?
The InChIKey is BHEYGYHNUKQSMG-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-16-21(14-17-6-2-1-3-7-17)15-23(12-9-18(21)25)20(27)10-13-22-11-5-4-8-19(22)26/h1-8,11,18,24-25H,9-10,12-16H2/t18-,21+/m1/s1.
What are the key properties of 1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one?
1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one has a molecular weight of 370.45 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one is sourced from PubChem (CID 155500037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).