4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid

C27H31N3O4 — CID 159349128

IUPAC4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-c2nc(C(=O)CCC3CCC(C(=O)O)CC3)cn2Cc2ccccc2)cn(C)c1=O
InChIInChI=1S/C27H31N3O4/c1-18-14-22(16-29(2)26(18)32)25-28-23(17-30(25)15-20-6-4-3-5-7-20)24(31)13-10-19-8-11-21(12-9-19)27(33)34/h3-7,14,16-17,19,21H,8-13,15H2,1-2H3,(H,33,34)
InChIKeyLHCJMULWUPTMLV-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.46
Rot. Bonds8

About 4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid

4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid (PubChem CID 159349128) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid
PubChem CID159349128
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-c2nc(C(=O)CCC3CCC(C(=O)O)CC3)cn2Cc2ccccc2)cn(C)c1=O
InChIInChI=1S/C27H31N3O4/c1-18-14-22(16-29(2)26(18)32)25-28-23(17-30(25)15-20-6-4-3-5-7-20)24(31)13-10-19-8-11-21(12-9-19)27(33)34/h3-7,14,16-17,19,21H,8-13,15H2,1-2H3,(H,33,34)
InChIKeyLHCJMULWUPTMLV-UHFFFAOYSA-N
XLogP4.46
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-aminocyclohexyl)methyl]-1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxamide
CID 138707816
5-[1-benzyl-4-(piperidine-1-carbonyl)imidazol-2-yl]-1,3-dimethylpyridin-2-one
CID 134316049
5-(1-benzyl-4-phenylimidazol-2-yl)-1,3-dimethylpyridin-2-one
CID 134306306
1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-N-(2-piperidin-1-ylpropyl)imidazole-4-carboxamide
CID 134316237
1-benzyl-N-methyl-5-[3-(oxan-4-yl)propanoyl]-2-oxopyridine-3-carboxamide
CID 160654627
5-[4-(4-aminocyclohexyl)butanoyl]-1-benzyl-3-propanoylpyridin-2-one;hydrochloride
CID 159507544
5-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]-1,3-dimethylpyridin-2-one
CID 134306292
3-cyclopropyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 105107919
5-[1-(cyclopropylmethyl)-6-ethylbenzimidazol-2-yl]-1,3-dimethylpyridin-2-one
CID 122549756
4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid
CID 160899878
methyl 2-(4-acetylphenyl)-1-benzylimidazole-4-carboxylate
CID 154708283
1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one
CID 157090170

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid (CID 159349128) is 4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid is Cc1cc(-c2nc(C(=O)CCC3CCC(C(=O)O)CC3)cn2Cc2ccccc2)cn(C)c1=O.
What is the InChIKey of 4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?
The InChIKey is LHCJMULWUPTMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-18-14-22(16-29(2)26(18)32)25-28-23(17-30(25)15-20-6-4-3-5-7-20)24(31)13-10-19-8-11-21(12-9-19)27(33)34/h3-7,14,16-17,19,21H,8-13,15H2,1-2H3,(H,33,34).
What are the key properties of 4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?
4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid has a molecular weight of 461.56 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159349128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).