About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate (PubChem CID 58557020) has the molecular formula C29H31FN3O4+
and a molecular weight of 504.58 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate.
Molecular Properties
| Compound Name | [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate |
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| PubChem CID | 58557020 |
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| Molecular Formula | C29H31FN3O4+ |
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| Molecular Weight | 504.58 g/mol |
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| Exact Mass | 504.23 |
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| IUPAC Name | [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate |
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| SMILES | COc1ccc(C(Nc2cccc(F)c2)C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)cn1 |
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| InChI | InChI=1S/C29H31FN3O4/c1-36-27-11-10-22(17-31-27)28(32-24-9-5-8-23(30)16-24)29(35)37-26-19-33(14-12-21(26)13-15-33)18-25(34)20-6-3-2-4-7-20/h2-11,16-17,21,26,28,32H,12-15,18-19H2,1H3/q+1/t21?,26-,28?,33?/m0/s1 |
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| InChIKey | MLGKNZVORXAAKO-SIJDNEILSA-N |
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| XLogP | 4.42 |
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| TPSA | 77.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.58 |
| LogP ≤ 5 | 4.42 |
| 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 [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate?
The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate (CID 58557020) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate.
What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate?
The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate is COc1ccc(C(Nc2cccc(F)c2)C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)cn1.
What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate?
The InChIKey is MLGKNZVORXAAKO-SIJDNEILSA-N. The full InChI is InChI=1S/C29H31FN3O4/c1-36-27-11-10-22(17-31-27)28(32-24-9-5-8-23(30)16-24)29(35)37-26-19-33(14-12-21(26)13-15-33)18-25(34)20-6-3-2-4-7-20/h2-11,16-17,21,26,28,32H,12-15,18-19H2,1H3/q+1/t21?,26-,28?,33?/m0/s1.
What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate?
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate has a molecular weight of 504.58 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate is sourced from PubChem (CID 58557020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).