1-(2-acetyl-6-methylphenyl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

C29H29N7O2 — CID 70279000

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

1-(2-acetyl-6-methylphenyl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 70279000) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 1-(2-acetyl-6-methylphenyl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-(2-acetyl-6-methylphenyl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 70279000
• Molecular Formula: C29H29N7O2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.24
• IUPAC Name: 1-(2-acetyl-6-methylphenyl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2c(C)cccc2C(C)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C29H29N7O2/c1-4-5-10-22-18-36(27-19(2)9-8-13-23(27)20(3)37)29(38)35(22)17-21-14-15-26(30-16-21)24-11-6-7-12-25(24)28-31-33-34-32-28/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,31,32,33,34)
• InChIKey: DAFROQNQOMHJFB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 111.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(2-acetyl-6-methylphenyl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 70279000) is 1-(2-acetyl-6-methylphenyl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

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

The canonical SMILES for 1-(2-acetyl-6-methylphenyl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(C)cccc2C(C)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.

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

The InChIKey is DAFROQNQOMHJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-4-5-10-22-18-36(27-19(2)9-8-13-23(27)20(3)37)29(38)35(22)17-21-14-15-26(30-16-21)24-11-6-7-12-25(24)28-31-33-34-32-28/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,31,32,33,34).

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

1-(2-acetyl-6-methylphenyl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 507.60 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetyl-6-methylphenyl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 70279000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).