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 |
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| PubChem CID | 89053285 |
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| Molecular Formula | C32H35N2O5+ |
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| Molecular Weight | 527.64 g/mol |
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| Exact Mass | 527.25 |
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| IUPAC Name | methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate |
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| SMILES | COC(=O)c1ccccc1NCC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1 |
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| 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 |
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| InChIKey | KAEHIFDDQHGANZ-YSHYAARXSA-O |
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| XLogP | 4.70 |
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| TPSA | 81.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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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).