1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one

C21H20N4O3 — CID 108592592

IUPAC1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(c2nc3ccccc3[nH]2)C1c1cccnc1
InChIInChI=1S/C21H20N4O3/c1-21(2,3)18(27)15-16(12-7-6-10-22-11-12)25(19(28)17(15)26)20-23-13-8-4-5-9-14(13)24-20/h4-11,16,26H,1-3H3,(H,23,24)
InChIKeyGRPJINHQNDBBIX-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.47
Rot. Bonds3

About 1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one

1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 108592592) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
PubChem CID108592592
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(c2nc3ccccc3[nH]2)C1c1cccnc1
InChIInChI=1S/C21H20N4O3/c1-21(2,3)18(27)15-16(12-7-6-10-22-11-12)25(19(28)17(15)26)20-23-13-8-4-5-9-14(13)24-20/h4-11,16,26H,1-3H3,(H,23,24)
InChIKeyGRPJINHQNDBBIX-UHFFFAOYSA-N
XLogP3.47
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1H-benzimidazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108592594
1-(1H-benzimidazol-2-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108592620
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108592657
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108630190
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108698482
1-(1H-benzimidazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108590595
1-(1H-benzimidazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108590594
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592591
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592558
(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592560
1-(1H-benzimidazol-2-yl)-4-hydroxy-2-(5-methylfuran-2-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108609864
3-(2,2-dimethylpropanoyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 108608905

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one (CID 108592592) is 1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one is CC(C)(C)C(=O)C1=C(O)C(=O)N(c2nc3ccccc3[nH]2)C1c1cccnc1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one?
The InChIKey is GRPJINHQNDBBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-21(2,3)18(27)15-16(12-7-6-10-22-11-12)25(19(28)17(15)26)20-23-13-8-4-5-9-14(13)24-20/h4-11,16,26H,1-3H3,(H,23,24).
What are the key properties of 1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one?
1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 376.42 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108592592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).