3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid

C24H18BrClN6O3 — CID 67621563

About 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid

3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid (PubChem CID 67621563) has the molecular formula C24H18BrClN6O3 and a molecular weight of 553.80 g/mol. Its IUPAC name is 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid
• PubChem CID: 67621563
• Molecular Formula: C24H18BrClN6O3
• Molecular Weight: 553.80 g/mol
• Exact Mass: 552.03
• IUPAC Name: 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid
• SMILES: O=C(O)c1c(Cl)nc(CC2CC2)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nn[nH]n1
• InChI: InChI=1S/C24H18BrClN6O3/c25-20-17-11-35-8-7-13(17)16(19(20)14-3-1-2-4-15(14)23-28-30-31-29-23)10-32-18(9-12-5-6-12)27-22(26)21(32)24(33)34/h1-4,7-8,11-12H,5-6,9-10H2,(H,33,34)(H,28,29,30,31)
• InChIKey: HDPWJXPVZSYMOF-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 122.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.80
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid?

The IUPAC name of 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid (CID 67621563) is 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid.

What is the SMILES notation for 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid?

The canonical SMILES for 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid is O=C(O)c1c(Cl)nc(CC2CC2)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nn[nH]n1.

What is the InChIKey of 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid?

The InChIKey is HDPWJXPVZSYMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN6O3/c25-20-17-11-35-8-7-13(17)16(19(20)14-3-1-2-4-15(14)23-28-30-31-29-23)10-32-18(9-12-5-6-12)27-22(26)21(32)24(33)34/h1-4,7-8,11-12H,5-6,9-10H2,(H,33,34)(H,28,29,30,31).

What are the key properties of 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid?

3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid has a molecular weight of 553.80 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 67621563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).