methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate

C32H35N2O5+ — CID 89053285

About methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate

methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate (PubChem CID 89053285) has the molecular formula C32H35N2O5+ and a molecular weight of 527.64 g/mol. Its IUPAC name is methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate
• PubChem CID: 89053285
• Molecular Formula: C32H35N2O5+
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.25
• IUPAC Name: methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NCC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1
• InChI: InChI=1S/C32H34N2O5/c1-38-31(36)26-14-8-9-15-28(26)33-20-27(23-10-4-2-5-11-23)32(37)39-30-22-34(18-16-25(30)17-19-34)21-29(35)24-12-6-3-7-13-24/h2-15,25,27,30H,16-22H2,1H3/p+1/t25?,27?,30-,34?/m0/s1
• InChIKey: KAEHIFDDQHGANZ-YSHYAARXSA-O
• XLogP: 4.70
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
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 methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate?

The IUPAC name of methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate (CID 89053285) is methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate?

The canonical SMILES for methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate is COC(=O)c1ccccc1NCC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1.

What is the InChIKey of methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate?

The InChIKey is KAEHIFDDQHGANZ-YSHYAARXSA-O. The full InChI is InChI=1S/C32H34N2O5/c1-38-31(36)26-14-8-9-15-28(26)33-20-27(23-10-4-2-5-11-23)32(37)39-30-22-34(18-16-25(30)17-19-34)21-29(35)24-12-6-3-7-13-24/h2-15,25,27,30H,16-22H2,1H3/p+1/t25?,27?,30-,34?/m0/s1.

What are the key properties of methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate?

methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate has a molecular weight of 527.64 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate is sourced from PubChem (CID 89053285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).