About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-ethylanilino)-2-(6-methoxy-3-pyridinyl)acetate
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-ethylanilino)-2-(6-methoxy-3-pyridinyl)acetate (PubChem CID 58557001) has the molecular formula C31H36N3O4+
and a molecular weight of 514.65 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-ethylanilino)-2-(6-methoxy-3-pyridinyl)acetate.
Molecular Properties
| Compound Name | [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-ethylanilino)-2-(6-methoxy-3-pyridinyl)acetate |
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| PubChem CID | 58557001 |
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| Molecular Formula | C31H36N3O4+ |
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| Molecular Weight | 514.65 g/mol |
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| Exact Mass | 514.27 |
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| IUPAC Name | [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-ethylanilino)-2-(6-methoxy-3-pyridinyl)acetate |
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| SMILES | CCc1cccc(NC(C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)c2ccc(OC)nc2)c1 |
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| InChI | InChI=1S/C31H36N3O4/c1-3-22-8-7-11-26(18-22)33-30(25-12-13-29(37-2)32-19-25)31(36)38-28-21-34(16-14-24(28)15-17-34)20-27(35)23-9-5-4-6-10-23/h4-13,18-19,24,28,30,33H,3,14-17,20-21H2,1-2H3/q+1/t24?,28-,30?,34?/m0/s1 |
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| InChIKey | ALNJSIMAMITZTI-RJZUKDADSA-N |
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| XLogP | 4.84 |
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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 | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.65 |
| LogP ≤ 5 | 4.84 |
| 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-ethylanilino)-2-(6-methoxy-3-pyridinyl)acetate?
The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-ethylanilino)-2-(6-methoxy-3-pyridinyl)acetate (CID 58557001) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-ethylanilino)-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-ethylanilino)-2-(6-methoxy-3-pyridinyl)acetate?
The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-ethylanilino)-2-(6-methoxy-3-pyridinyl)acetate is CCc1cccc(NC(C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)c2ccc(OC)nc2)c1.
What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-ethylanilino)-2-(6-methoxy-3-pyridinyl)acetate?
The InChIKey is ALNJSIMAMITZTI-RJZUKDADSA-N. The full InChI is InChI=1S/C31H36N3O4/c1-3-22-8-7-11-26(18-22)33-30(25-12-13-29(37-2)32-19-25)31(36)38-28-21-34(16-14-24(28)15-17-34)20-27(35)23-9-5-4-6-10-23/h4-13,18-19,24,28,30,33H,3,14-17,20-21H2,1-2H3/q+1/t24?,28-,30?,34?/m0/s1.
What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-ethylanilino)-2-(6-methoxy-3-pyridinyl)acetate?
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-ethylanilino)-2-(6-methoxy-3-pyridinyl)acetate has a molecular weight of 514.65 g/mol, XLogP of 4.84, 10 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-ethylanilino)-2-(6-methoxy-3-pyridinyl)acetate is sourced from PubChem (CID 58557001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).