5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one

C29H34N6O2 — CID 19741453

About 5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one

5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one (PubChem CID 19741453) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one
• PubChem CID: 19741453
• Molecular Formula: C29H34N6O2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.27
• IUPAC Name: 5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one
• SMILES: CCCCCc1c(C(=O)C2CCCCC2)[nH]c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H34N6O2/c1-2-3-5-14-25-26(27(36)22-10-6-4-7-11-22)30-29(37)35(25)19-20-15-17-21(18-16-20)23-12-8-9-13-24(23)28-31-33-34-32-28/h8-9,12-13,15-18,22H,2-7,10-11,14,19H2,1H3,(H,30,37)(H,31,32,33,34)
• InChIKey: NOFJAQZNDHMNOM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 109.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one?

The IUPAC name of 5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one (CID 19741453) is 5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one.

What is the SMILES notation for 5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one?

The canonical SMILES for 5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one is CCCCCc1c(C(=O)C2CCCCC2)[nH]c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one?

The InChIKey is NOFJAQZNDHMNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-2-3-5-14-25-26(27(36)22-10-6-4-7-11-22)30-29(37)35(25)19-20-15-17-21(18-16-20)23-12-8-9-13-24(23)28-31-33-34-32-28/h8-9,12-13,15-18,22H,2-7,10-11,14,19H2,1H3,(H,30,37)(H,31,32,33,34).

What are the key properties of 5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one?

5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one has a molecular weight of 498.63 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one is sourced from PubChem (CID 19741453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).