[1-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate

C31H33N4O4+ — CID 76828794

About [1-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate

[1-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate (PubChem CID 76828794) has the molecular formula C31H33N4O4+ and a molecular weight of 525.63 g/mol. Its IUPAC name is [1-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate.

Molecular Properties

• Compound Name: [1-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
• PubChem CID: 76828794
• Molecular Formula: C31H33N4O4+
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.25
• IUPAC Name: [1-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
• SMILES: COc1cccc(-c2nc(C[N+]34CCC(CC3)C(OC(=O)C(Nc3ccccc3)c3ccccc3)C4)no2)c1
• InChI: InChI=1S/C31H33N4O4/c1-37-26-14-8-11-24(19-26)30-33-28(34-39-30)21-35-17-15-22(16-18-35)27(20-35)38-31(36)29(23-9-4-2-5-10-23)32-25-12-6-3-7-13-25/h2-14,19,22,27,29,32H,15-18,20-21H2,1H3/q+1
• InChIKey: WCWOKBFFEYQBMP-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 86.48 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	525.63
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?

The IUPAC name of [1-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate (CID 76828794) is [1-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate.

What is the SMILES notation for [1-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?

The canonical SMILES for [1-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate is COc1cccc(-c2nc(C[N+]34CCC(CC3)C(OC(=O)C(Nc3ccccc3)c3ccccc3)C4)no2)c1.

What is the InChIKey of [1-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?

The InChIKey is WCWOKBFFEYQBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N4O4/c1-37-26-14-8-11-24(19-26)30-33-28(34-39-30)21-35-17-15-22(16-18-35)27(20-35)38-31(36)29(23-9-4-2-5-10-23)32-25-12-6-3-7-13-25/h2-14,19,22,27,29,32H,15-18,20-21H2,1H3/q+1.

What are the key properties of [1-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?

[1-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate has a molecular weight of 525.63 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate is sourced from PubChem (CID 76828794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).