3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid

C27H25N7O3 — CID 54387638

About 3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid

3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid (PubChem CID 54387638) has the molecular formula C27H25N7O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid
• PubChem CID: 54387638
• Molecular Formula: C27H25N7O3
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.20
• IUPAC Name: 3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid
• SMILES: CCCc1cn(-c2c(C)cccc2C(=O)O)c(=O)n1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H25N7O3/c1-3-6-20-16-34(24-17(2)7-4-8-22(24)26(35)36)27(37)33(20)15-18-10-12-19(13-11-18)23-21(9-5-14-28-23)25-29-31-32-30-25/h4-5,7-14,16H,3,6,15H2,1-2H3,(H,35,36)(H,29,30,31,32)
• InChIKey: VEJLSLWLMQJUCY-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 131.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid?

The IUPAC name of 3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid (CID 54387638) is 3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid.

What is the SMILES notation for 3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid?

The canonical SMILES for 3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid is CCCc1cn(-c2c(C)cccc2C(=O)O)c(=O)n1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid?

The InChIKey is VEJLSLWLMQJUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3/c1-3-6-20-16-34(24-17(2)7-4-8-22(24)26(35)36)27(37)33(20)15-18-10-12-19(13-11-18)23-21(9-5-14-28-23)25-29-31-32-30-25/h4-5,7-14,16H,3,6,15H2,1-2H3,(H,35,36)(H,29,30,31,32).

What are the key properties of 3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid?

3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid has a molecular weight of 495.54 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid is sourced from PubChem (CID 54387638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).