2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid

C26H26N8O3 — CID 19384128

About 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid

2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid (PubChem CID 19384128) has the molecular formula C26H26N8O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid
• PubChem CID: 19384128
• Molecular Formula: C26H26N8O3
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.21
• IUPAC Name: 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid
• SMILES: CCCCc1cn(-c2c(C(=O)O)ccn2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C26H26N8O3/c1-3-4-7-18-16-34(24-21(25(35)36)12-13-32(24)2)26(37)33(18)15-17-10-11-22(27-14-17)19-8-5-6-9-20(19)23-28-30-31-29-23/h5-6,8-14,16H,3-4,7,15H2,1-2H3,(H,35,36)(H,28,29,30,31)
• InChIKey: QJIVEYMJGFKJRZ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 136.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid?

The IUPAC name of 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid (CID 19384128) is 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid.

What is the SMILES notation for 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid?

The canonical SMILES for 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid is CCCCc1cn(-c2c(C(=O)O)ccn2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.

What is the InChIKey of 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid?

The InChIKey is QJIVEYMJGFKJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3/c1-3-4-7-18-16-34(24-21(25(35)36)12-13-32(24)2)26(37)33(18)15-17-10-11-22(27-14-17)19-8-5-6-9-20(19)23-28-30-31-29-23/h5-6,8-14,16H,3-4,7,15H2,1-2H3,(H,35,36)(H,28,29,30,31).

What are the key properties of 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid?

2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid has a molecular weight of 498.55 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 19384128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).