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

C29H35N7O3 — CID 54349908

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

2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]cyclooctane-1-carboxylic acid (PubChem CID 54349908) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]cyclooctane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]cyclooctane-1-carboxylic acid
• PubChem CID: 54349908
• Molecular Formula: C29H35N7O3
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.28
• IUPAC Name: 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]cyclooctane-1-carboxylic acid
• SMILES: CCCCc1cn(C2CCCCCCC2C(=O)O)c(=O)n1Cc1cnccc1-c1ccc(-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H35N7O3/c1-2-3-8-23-19-36(26-10-7-5-4-6-9-25(26)28(37)38)29(39)35(23)18-22-17-30-16-15-24(22)20-11-13-21(14-12-20)27-31-33-34-32-27/h11-17,19,25-26H,2-10,18H2,1H3,(H,37,38)(H,31,32,33,34)
• InChIKey: UEZODOAHAUPTMW-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 131.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]cyclooctane-1-carboxylic acid (CID 54349908) is 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]cyclooctane-1-carboxylic acid.

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

The canonical SMILES for 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]cyclooctane-1-carboxylic acid is CCCCc1cn(C2CCCCCCC2C(=O)O)c(=O)n1Cc1cnccc1-c1ccc(-c2nn[nH]n2)cc1.

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

The InChIKey is UEZODOAHAUPTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-2-3-8-23-19-36(26-10-7-5-4-6-9-25(26)28(37)38)29(39)35(23)18-22-17-30-16-15-24(22)20-11-13-21(14-12-20)27-31-33-34-32-27/h11-17,19,25-26H,2-10,18H2,1H3,(H,37,38)(H,31,32,33,34).

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

2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]cyclooctane-1-carboxylic acid has a molecular weight of 529.65 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]cyclooctane-1-carboxylic acid is sourced from PubChem (CID 54349908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).