4-butyl-1-[2,6-di(propan-2-yl)cyclohexyl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one

C32H43N7O — CID 54192965

About 4-butyl-1-[2,6-di(propan-2-yl)cyclohexyl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one

4-butyl-1-[2,6-di(propan-2-yl)cyclohexyl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one (PubChem CID 54192965) has the molecular formula C32H43N7O and a molecular weight of 541.74 g/mol. Its IUPAC name is 4-butyl-1-[2,6-di(propan-2-yl)cyclohexyl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-[2,6-di(propan-2-yl)cyclohexyl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 54192965
• Molecular Formula: C32H43N7O
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.35
• IUPAC Name: 4-butyl-1-[2,6-di(propan-2-yl)cyclohexyl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(C2C(C(C)C)CCCC2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
• InChI: InChI=1S/C32H43N7O/c1-6-7-11-25-20-39(30-26(21(2)3)14-10-15-27(30)22(4)5)32(40)38(25)19-24-17-16-23(18-33-24)28-12-8-9-13-29(28)31-34-36-37-35-31/h8-9,12-13,16-18,20-22,26-27,30H,6-7,10-11,14-15,19H2,1-5H3,(H,34,35,36,37)
• InChIKey: PJUGWCONWNQOTD-UHFFFAOYSA-N
• XLogP: 6.55
• 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	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-butyl-1-[2,6-di(propan-2-yl)cyclohexyl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one (CID 54192965) is 4-butyl-1-[2,6-di(propan-2-yl)cyclohexyl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one.

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

The canonical SMILES for 4-butyl-1-[2,6-di(propan-2-yl)cyclohexyl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(C2C(C(C)C)CCCC2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1.

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

The InChIKey is PJUGWCONWNQOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O/c1-6-7-11-25-20-39(30-26(21(2)3)14-10-15-27(30)22(4)5)32(40)38(25)19-24-17-16-23(18-33-24)28-12-8-9-13-29(28)31-34-36-37-35-31/h8-9,12-13,16-18,20-22,26-27,30H,6-7,10-11,14-15,19H2,1-5H3,(H,34,35,36,37).

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

4-butyl-1-[2,6-di(propan-2-yl)cyclohexyl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one has a molecular weight of 541.74 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-[2,6-di(propan-2-yl)cyclohexyl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 54192965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).