1-benzyl-5-methyl-4-pentyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

C29H31N7O — CID 18384856

About 1-benzyl-5-methyl-4-pentyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

1-benzyl-5-methyl-4-pentyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 18384856) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is 1-benzyl-5-methyl-4-pentyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-benzyl-5-methyl-4-pentyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 18384856
• Molecular Formula: C29H31N7O
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.26
• IUPAC Name: 1-benzyl-5-methyl-4-pentyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCCc1c(C)n(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C29H31N7O/c1-3-4-6-15-27-21(2)35(19-22-11-7-5-8-12-22)29(37)36(27)20-23-16-17-26(30-18-23)24-13-9-10-14-25(24)28-31-33-34-32-28/h5,7-14,16-18H,3-4,6,15,19-20H2,1-2H3,(H,31,32,33,34)
• InChIKey: LYVNCNNXOBICQJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methyl-4-pentyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The IUPAC name of 1-benzyl-5-methyl-4-pentyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 18384856) is 1-benzyl-5-methyl-4-pentyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

What is the SMILES notation for 1-benzyl-5-methyl-4-pentyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The canonical SMILES for 1-benzyl-5-methyl-4-pentyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCCc1c(C)n(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.

What is the InChIKey of 1-benzyl-5-methyl-4-pentyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The InChIKey is LYVNCNNXOBICQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-3-4-6-15-27-21(2)35(19-22-11-7-5-8-12-22)29(37)36(27)20-23-16-17-26(30-18-23)24-13-9-10-14-25(24)28-31-33-34-32-28/h5,7-14,16-18H,3-4,6,15,19-20H2,1-2H3,(H,31,32,33,34).

What are the key properties of 1-benzyl-5-methyl-4-pentyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

1-benzyl-5-methyl-4-pentyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 493.62 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-methyl-4-pentyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 18384856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).