N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-dimethylphosphorylphenyl)phenyl]-2-(oxan-4-yl)acetamide

C36H48N3O4P — CID 171473237

About N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-dimethylphosphorylphenyl)phenyl]-2-(oxan-4-yl)acetamide

N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-dimethylphosphorylphenyl)phenyl]-2-(oxan-4-yl)acetamide (PubChem CID 171473237) has the molecular formula C36H48N3O4P and a molecular weight of 617.77 g/mol. Its IUPAC name is N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-dimethylphosphorylphenyl)phenyl]-2-(oxan-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-dimethylphosphorylphenyl)phenyl]-2-(oxan-4-yl)acetamide
• PubChem CID: 171473237
• Molecular Formula: C36H48N3O4P
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.34
• IUPAC Name: N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-dimethylphosphorylphenyl)phenyl]-2-(oxan-4-yl)acetamide
• SMILES: CC(C)(C)c1nc(C23CCC(CN(C(=O)CC4CCOCC4)c4cccc(-c5ccc(P(C)(C)=O)cc5)c4)(CC2)CC3)no1
• InChI: InChI=1S/C36H48N3O4P/c1-34(2,3)33-37-32(38-43-33)36-18-15-35(16-19-36,17-20-36)25-39(31(40)23-26-13-21-42-22-14-26)29-8-6-7-28(24-29)27-9-11-30(12-10-27)44(4,5)41/h6-12,24,26H,13-23,25H2,1-5H3
• InChIKey: GMFZNCCQCFVLFC-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 85.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-dimethylphosphorylphenyl)phenyl]-2-(oxan-4-yl)acetamide?

The IUPAC name of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-dimethylphosphorylphenyl)phenyl]-2-(oxan-4-yl)acetamide (CID 171473237) is N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-dimethylphosphorylphenyl)phenyl]-2-(oxan-4-yl)acetamide.

What is the SMILES notation for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-dimethylphosphorylphenyl)phenyl]-2-(oxan-4-yl)acetamide?

The canonical SMILES for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-dimethylphosphorylphenyl)phenyl]-2-(oxan-4-yl)acetamide is CC(C)(C)c1nc(C23CCC(CN(C(=O)CC4CCOCC4)c4cccc(-c5ccc(P(C)(C)=O)cc5)c4)(CC2)CC3)no1.

What is the InChIKey of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-dimethylphosphorylphenyl)phenyl]-2-(oxan-4-yl)acetamide?

The InChIKey is GMFZNCCQCFVLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N3O4P/c1-34(2,3)33-37-32(38-43-33)36-18-15-35(16-19-36,17-20-36)25-39(31(40)23-26-13-21-42-22-14-26)29-8-6-7-28(24-29)27-9-11-30(12-10-27)44(4,5)41/h6-12,24,26H,13-23,25H2,1-5H3.

What are the key properties of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-dimethylphosphorylphenyl)phenyl]-2-(oxan-4-yl)acetamide?

N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-dimethylphosphorylphenyl)phenyl]-2-(oxan-4-yl)acetamide has a molecular weight of 617.77 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-dimethylphosphorylphenyl)phenyl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 171473237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).