4-butyl-1-(2,8-diethylcyclooctyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

C32H43N7O — CID 67809595

About 4-butyl-1-(2,8-diethylcyclooctyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

4-butyl-1-(2,8-diethylcyclooctyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 67809595) has the molecular formula C32H43N7O and a molecular weight of 541.74 g/mol. Its IUPAC name is 4-butyl-1-(2,8-diethylcyclooctyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-(2,8-diethylcyclooctyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 67809595
• Molecular Formula: C32H43N7O
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.35
• IUPAC Name: 4-butyl-1-(2,8-diethylcyclooctyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(C2C(CC)CCCCCC2CC)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1
• InChI: InChI=1S/C32H43N7O/c1-4-7-15-26-22-39(30-23(5-2)13-9-8-10-14-24(30)6-3)32(40)38(26)21-25-20-33-19-18-27(25)28-16-11-12-17-29(28)31-34-36-37-35-31/h11-12,16-20,22-24,30H,4-10,13-15,21H2,1-3H3,(H,34,35,36,37)
• InChIKey: JDYAILXPMHMMDN-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2,8-diethylcyclooctyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The IUPAC name of 4-butyl-1-(2,8-diethylcyclooctyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 67809595) is 4-butyl-1-(2,8-diethylcyclooctyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

What is the SMILES notation for 4-butyl-1-(2,8-diethylcyclooctyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The canonical SMILES for 4-butyl-1-(2,8-diethylcyclooctyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(C2C(CC)CCCCCC2CC)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1.

What is the InChIKey of 4-butyl-1-(2,8-diethylcyclooctyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The InChIKey is JDYAILXPMHMMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O/c1-4-7-15-26-22-39(30-23(5-2)13-9-8-10-14-24(30)6-3)32(40)38(26)21-25-20-33-19-18-27(25)28-16-11-12-17-29(28)31-34-36-37-35-31/h11-12,16-20,22-24,30H,4-10,13-15,21H2,1-3H3,(H,34,35,36,37).

What are the key properties of 4-butyl-1-(2,8-diethylcyclooctyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

4-butyl-1-(2,8-diethylcyclooctyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 541.74 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-(2,8-diethylcyclooctyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 67809595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).