5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid

C27H27N7O3 — CID 90465956

About 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid

5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid (PubChem CID 90465956) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
• PubChem CID: 90465956
• Molecular Formula: C27H27N7O3
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.22
• IUPAC Name: 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
• SMILES: CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc2nc(-c3ccccc3-c3nn[nH]n3)ccc2c1
• InChI: InChI=1S/C27H27N7O3/c1-4-7-22-29-24(27(2,3)37)23(26(35)36)34(22)15-16-10-12-20-17(14-16)11-13-21(28-20)18-8-5-6-9-19(18)25-30-32-33-31-25/h5-6,8-14,37H,4,7,15H2,1-3H3,(H,35,36)(H,30,31,32,33)
• InChIKey: STGBMRIFGWFQKA-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 142.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid?

The IUPAC name of 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid (CID 90465956) is 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid?

The canonical SMILES for 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid is CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc2nc(-c3ccccc3-c3nn[nH]n3)ccc2c1.

What is the InChIKey of 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid?

The InChIKey is STGBMRIFGWFQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-4-7-22-29-24(27(2,3)37)23(26(35)36)34(22)15-16-10-12-20-17(14-16)11-13-21(28-20)18-8-5-6-9-19(18)25-30-32-33-31-25/h5-6,8-14,37H,4,7,15H2,1-3H3,(H,35,36)(H,30,31,32,33).

What are the key properties of 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid?

5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid has a molecular weight of 497.56 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 90465956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).