(2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C18H16N2O3 — CID 699369

IUPAC(2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1
InChIInChI=1S/C18H16N2O3/c1-12(21)15-16(14-7-3-2-4-8-14)20(18(23)17(15)22)11-13-6-5-9-19-10-13/h2-10,16,22H,11H2,1H3/t16-/m0/s1
InChIKeyVVRFSIBJHUNQLP-INIZCTEOSA-N
MW308.34 g/mol
LogP2.57
Rot. Bonds4

About (2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

(2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 699369) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
PubChem CID699369
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1
InChIInChI=1S/C18H16N2O3/c1-12(21)15-16(14-7-3-2-4-8-14)20(18(23)17(15)22)11-13-6-5-9-19-10-13/h2-10,16,22H,11H2,1H3/t16-/m0/s1
InChIKeyVVRFSIBJHUNQLP-INIZCTEOSA-N
XLogP2.57
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 649635
3-acetyl-1-benzyl-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 3151830
3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 3141387
(2R)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 1130667
(2S)-4-hydroxy-2,3-diphenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 94073557
(2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 1130668
4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108630940
2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108642910
3-acetyl-1-benzyl-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 22725660
4-hydroxy-2-(3-phenoxyphenyl)-3-propanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108712344
4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108602289
4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 6190109

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 699369) is (2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1.
What is the InChIKey of (2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is VVRFSIBJHUNQLP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12(21)15-16(14-7-3-2-4-8-14)20(18(23)17(15)22)11-13-6-5-9-19-10-13/h2-10,16,22H,11H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 308.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 699369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).