3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid

C27H26N6O3 — CID 139647323

About 3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid

3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid (PubChem CID 139647323) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid
• PubChem CID: 139647323
• Molecular Formula: C27H26N6O3
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.21
• IUPAC Name: 3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C1C=CC2(C(=O)O)CC1
• InChI: InChI=1S/C27H26N6O3/c1-2-5-23-22(25(34)33-27(26(35)36)14-12-19(13-15-27)32(23)33)16-17-8-10-18(11-9-17)20-6-3-4-7-21(20)24-28-30-31-29-24/h3-4,6-12,14,19H,2,5,13,15-16H2,1H3,(H,35,36)(H,28,29,30,31)
• InChIKey: CEHRUMVACNSDAP-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid?

The IUPAC name of 3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid (CID 139647323) is 3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid.

What is the SMILES notation for 3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid?

The canonical SMILES for 3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid is CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C1C=CC2(C(=O)O)CC1.

What is the InChIKey of 3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid?

The InChIKey is CEHRUMVACNSDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-2-5-23-22(25(34)33-27(26(35)36)14-12-19(13-15-27)32(23)33)16-17-8-10-18(11-9-17)20-6-3-4-7-21(20)24-28-30-31-29-24/h3-4,6-12,14,19H,2,5,13,15-16H2,1H3,(H,35,36)(H,28,29,30,31).

What are the key properties of 3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid?

3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid has a molecular weight of 482.54 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid is sourced from PubChem (CID 139647323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).