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

C31H33ClN4O4 — CID 54766694

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

[(3R)-1-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride (PubChem CID 54766694) has the molecular formula C31H33ClN4O4 and a molecular weight of 561.08 g/mol. Its IUPAC name is [(3R)-1-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride.

Molecular Properties

• Compound Name: [(3R)-1-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
• PubChem CID: 54766694
• Molecular Formula: C31H33ClN4O4
• Molecular Weight: 561.08 g/mol
• Exact Mass: 560.22
• IUPAC Name: [(3R)-1-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
• SMILES: COc1ccc(-c2nc(C[N+]34CCC(CC3)[C@@H](OC(=O)[C@H](Nc3ccccc3)c3ccccc3)C4)no2)cc1.[Cl-]
• InChI: InChI=1S/C31H33N4O4.ClH/c1-37-26-14-12-24(13-15-26)30-33-28(34-39-30)21-35-18-16-22(17-19-35)27(20-35)38-31(36)29(23-8-4-2-5-9-23)32-25-10-6-3-7-11-25;/h2-15,22,27,29,32H,16-21H2,1H3;1H/q+1;/p-1/t22?,27-,29+,35?;/m0./s1
• InChIKey: WIGXNBYROHBBQB-FLKLMARUSA-M
• XLogP: 2.25
• TPSA: 86.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.08
LogP ≤ 5	2.25
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 [(3R)-1-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride?

The IUPAC name of [(3R)-1-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride (CID 54766694) is [(3R)-1-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride.

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

The canonical SMILES for [(3R)-1-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride is COc1ccc(-c2nc(C[N+]34CCC(CC3)[C@@H](OC(=O)[C@H](Nc3ccccc3)c3ccccc3)C4)no2)cc1.[Cl-].

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

The InChIKey is WIGXNBYROHBBQB-FLKLMARUSA-M. The full InChI is InChI=1S/C31H33N4O4.ClH/c1-37-26-14-12-24(13-15-26)30-33-28(34-39-30)21-35-18-16-22(17-19-35)27(20-35)38-31(36)29(23-8-4-2-5-9-23)32-25-10-6-3-7-11-25;/h2-15,22,27,29,32H,16-21H2,1H3;1H/q+1;/p-1/t22?,27-,29+,35?;/m0./s1.

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

[(3R)-1-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride has a molecular weight of 561.08 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride is sourced from PubChem (CID 54766694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).