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

C30H39N7O — CID 54488659

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

4-butyl-1-(2-tert-butylcyclohexyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 54488659) has the molecular formula C30H39N7O and a molecular weight of 513.69 g/mol. Its IUPAC name is 4-butyl-1-(2-tert-butylcyclohexyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-(2-tert-butylcyclohexyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 54488659
• Molecular Formula: C30H39N7O
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.32
• IUPAC Name: 4-butyl-1-(2-tert-butylcyclohexyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(C2CCCCC2C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C30H39N7O/c1-5-6-11-22-20-37(27-15-10-9-14-25(27)30(2,3)4)29(38)36(22)19-21-16-17-26(31-18-21)23-12-7-8-13-24(23)28-32-34-35-33-28/h7-8,12-13,16-18,20,25,27H,5-6,9-11,14-15,19H2,1-4H3,(H,32,33,34,35)
• InChIKey: XUENMLWFLLPPMI-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-butyl-1-(2-tert-butylcyclohexyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 54488659) is 4-butyl-1-(2-tert-butylcyclohexyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

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

The canonical SMILES for 4-butyl-1-(2-tert-butylcyclohexyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(C2CCCCC2C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.

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

The InChIKey is XUENMLWFLLPPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O/c1-5-6-11-22-20-37(27-15-10-9-14-25(27)30(2,3)4)29(38)36(22)19-21-16-17-26(31-18-21)23-12-7-8-13-24(23)28-32-34-35-33-28/h7-8,12-13,16-18,20,25,27H,5-6,9-11,14-15,19H2,1-4H3,(H,32,33,34,35).

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

4-butyl-1-(2-tert-butylcyclohexyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 513.69 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-(2-tert-butylcyclohexyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 54488659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).