[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

C29H35N4O5+ — CID 123591117

About [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (PubChem CID 123591117) has the molecular formula C29H35N4O5+ and a molecular weight of 519.62 g/mol. Its IUPAC name is [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

Molecular Properties

• Compound Name: [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
• PubChem CID: 123591117
• Molecular Formula: C29H35N4O5+
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.26
• IUPAC Name: [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
• SMILES: CC(C)(C)OC(=O)NC(C(=O)OC1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)c1ccccc1
• InChI: InChI=1S/C29H34N4O5/c1-29(2,3)37-28(35)31-25(21-10-6-4-7-11-21)27(34)36-23-18-33(16-14-20(23)15-17-33)19-24-30-26(38-32-24)22-12-8-5-9-13-22/h4-13,20,23,25H,14-19H2,1-3H3/p+1
• InChIKey: ZYRCTRQEOKIRPT-UHFFFAOYSA-O
• XLogP: 4.65
• TPSA: 103.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.65
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-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?

The IUPAC name of [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (CID 123591117) is [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

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

The canonical SMILES for [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is CC(C)(C)OC(=O)NC(C(=O)OC1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)c1ccccc1.

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

The InChIKey is ZYRCTRQEOKIRPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34N4O5/c1-29(2,3)37-28(35)31-25(21-10-6-4-7-11-21)27(34)36-23-18-33(16-14-20(23)15-17-33)19-24-30-26(38-32-24)22-12-8-5-9-13-22/h4-13,20,23,25H,14-19H2,1-3H3/p+1.

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

[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate has a molecular weight of 519.62 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is sourced from PubChem (CID 123591117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).