[(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C30H34N3O4+ — CID 67496145

About [(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 67496145) has the molecular formula C30H34N3O4+ and a molecular weight of 500.62 g/mol. Its IUPAC name is [(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• PubChem CID: 67496145
• Molecular Formula: C30H34N3O4+
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.25
• IUPAC Name: [(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• SMILES: O=C(NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1cccnc1
• InChI: InChI=1S/C30H33N3O4/c34-28(24-9-7-16-31-21-24)32-17-8-18-33-19-14-23(15-20-33)27(22-33)37-29(35)30(36,25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-7,9-13,16,21,23,27,36H,8,14-15,17-20,22H2/p+1/t23?,27-,33?/m0/s1
• InChIKey: BONAWJSPHNTTBN-WKWZVSMFSA-O
• XLogP: 3.29
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The IUPAC name of [(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 67496145) is [(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

What is the SMILES notation for [(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The canonical SMILES for [(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is O=C(NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1cccnc1.

What is the InChIKey of [(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The InChIKey is BONAWJSPHNTTBN-WKWZVSMFSA-O. The full InChI is InChI=1S/C30H33N3O4/c34-28(24-9-7-16-31-21-24)32-17-8-18-33-19-14-23(15-20-33)27(22-33)37-29(35)30(36,25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-7,9-13,16,21,23,27,36H,8,14-15,17-20,22H2/p+1/t23?,27-,33?/m0/s1.

What are the key properties of [(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

[(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 500.62 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 67496145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).