1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid

C18H17N3O3 — CID 134306300

IUPAC1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid
SMILESCc1cc(-c2nc(C(=O)O)cn2Cc2ccccc2)cn(C)c1=O
InChIInChI=1S/C18H17N3O3/c1-12-8-14(10-20(2)17(12)22)16-19-15(18(23)24)11-21(16)9-13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3,(H,23,24)
InChIKeyJBZUEANEUIRTBX-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.30
Rot. Bonds4

About 1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid

1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid (PubChem CID 134306300) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid
PubChem CID134306300
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid
SMILESCc1cc(-c2nc(C(=O)O)cn2Cc2ccccc2)cn(C)c1=O
InChIInChI=1S/C18H17N3O3/c1-12-8-14(10-20(2)17(12)22)16-19-15(18(23)24)11-21(16)9-13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3,(H,23,24)
InChIKeyJBZUEANEUIRTBX-UHFFFAOYSA-N
XLogP2.30
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid (CID 134306300) is 1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid is Cc1cc(-c2nc(C(=O)O)cn2Cc2ccccc2)cn(C)c1=O.
What is the InChIKey of 1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid?
The InChIKey is JBZUEANEUIRTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-12-8-14(10-20(2)17(12)22)16-19-15(18(23)24)11-21(16)9-13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3,(H,23,24).
What are the key properties of 1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid?
1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 134306300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).