[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate chloride

C29H35ClN4O3 — CID 86688881

About [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate chloride

[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate chloride (PubChem CID 86688881) has the molecular formula C29H35ClN4O3 and a molecular weight of 523.08 g/mol. Its IUPAC name is [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate chloride.

Molecular Properties

• Compound Name: [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate chloride
• PubChem CID: 86688881
• Molecular Formula: C29H35ClN4O3
• Molecular Weight: 523.08 g/mol
• Exact Mass: 522.24
• IUPAC Name: [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate chloride
• SMILES: O=C(O[C@H]1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)C(c1ccccc1)N1CCCCC1.[Cl-]
• InChI: InChI=1S/C29H35N4O3.ClH/c34-29(27(23-10-4-1-5-11-23)32-16-8-3-9-17-32)35-25-20-33(18-14-22(25)15-19-33)21-26-30-28(36-31-26)24-12-6-2-7-13-24;/h1-2,4-7,10-13,22,25,27H,3,8-9,14-21H2;1H/q+1;/p-1/t22?,25-,27?,33?;/m0./s1
• InChIKey: OAODAHAZEANEIE-SFPQPCFKSA-M
• XLogP: 1.62
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.08
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate chloride?

The IUPAC name of [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate chloride (CID 86688881) is [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate chloride.

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

The canonical SMILES for [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate chloride is O=C(O[C@H]1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)C(c1ccccc1)N1CCCCC1.[Cl-].

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

The InChIKey is OAODAHAZEANEIE-SFPQPCFKSA-M. The full InChI is InChI=1S/C29H35N4O3.ClH/c34-29(27(23-10-4-1-5-11-23)32-16-8-3-9-17-32)35-25-20-33(18-14-22(25)15-19-33)21-26-30-28(36-31-26)24-12-6-2-7-13-24;/h1-2,4-7,10-13,22,25,27H,3,8-9,14-21H2;1H/q+1;/p-1/t22?,25-,27?,33?;/m0./s1.

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

[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate chloride has a molecular weight of 523.08 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate chloride is sourced from PubChem (CID 86688881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).