4-butyl-1-(2-propan-2-ylcyclooctyl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

C31H41N7O — CID 139681521

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

4-butyl-1-(2-propan-2-ylcyclooctyl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 139681521) has the molecular formula C31H41N7O and a molecular weight of 527.72 g/mol. Its IUPAC name is 4-butyl-1-(2-propan-2-ylcyclooctyl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-(2-propan-2-ylcyclooctyl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 139681521
• Molecular Formula: C31H41N7O
• Molecular Weight: 527.72 g/mol
• Exact Mass: 527.34
• IUPAC Name: 4-butyl-1-(2-propan-2-ylcyclooctyl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(C2CCCCCCC2C(C)C)c(=O)n1Cc1cnccc1-c1ccc(-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H41N7O/c1-4-5-10-26-21-38(29-12-9-7-6-8-11-27(29)22(2)3)31(39)37(26)20-25-19-32-18-17-28(25)23-13-15-24(16-14-23)30-33-35-36-34-30/h13-19,21-22,27,29H,4-12,20H2,1-3H3,(H,33,34,35,36)
• InChIKey: NYQFGPLVPFQSLS-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.72
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-butyl-1-(2-propan-2-ylcyclooctyl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 139681521) is 4-butyl-1-(2-propan-2-ylcyclooctyl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

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

The canonical SMILES for 4-butyl-1-(2-propan-2-ylcyclooctyl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(C2CCCCCCC2C(C)C)c(=O)n1Cc1cnccc1-c1ccc(-c2nn[nH]n2)cc1.

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

The InChIKey is NYQFGPLVPFQSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O/c1-4-5-10-26-21-38(29-12-9-7-6-8-11-27(29)22(2)3)31(39)37(26)20-25-19-32-18-17-28(25)23-13-15-24(16-14-23)30-33-35-36-34-30/h13-19,21-22,27,29H,4-12,20H2,1-3H3,(H,33,34,35,36).

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

4-butyl-1-(2-propan-2-ylcyclooctyl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 527.72 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-(2-propan-2-ylcyclooctyl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 139681521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).