4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C20H21N3O3 — CID 108630940

IUPAC4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccnc1
InChIInChI=1S/C20H21N3O3/c1-13(2)9-16(24)17-18(15-6-4-8-22-11-15)23(20(26)19(17)25)12-14-5-3-7-21-10-14/h3-8,10-11,13,18,25H,9,12H2,1-2H3
InChIKeySBBDILYXPBHKAF-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.99
Rot. Bonds6

About 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108630940) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
PubChem CID108630940
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccnc1
InChIInChI=1S/C20H21N3O3/c1-13(2)9-16(24)17-18(15-6-4-8-22-11-15)23(20(26)19(17)25)12-14-5-3-7-21-10-14/h3-8,10-11,13,18,25H,9,12H2,1-2H3
InChIKeySBBDILYXPBHKAF-UHFFFAOYSA-N
XLogP2.99
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108578233
4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108576626
4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108712346
ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
CID 108692612
4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702520
3-acetyl-1-benzyl-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 3151830
3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 649635
(2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 699369
4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108647967
2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108642910
1-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108628981
1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629068

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 108630940) is 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccnc1.
What is the InChIKey of 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is SBBDILYXPBHKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13(2)9-16(24)17-18(15-6-4-8-22-11-15)23(20(26)19(17)25)12-14-5-3-7-21-10-14/h3-8,10-11,13,18,25H,9,12H2,1-2H3.
What are the key properties of 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 351.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108630940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).