About ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate
ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate (PubChem CID 11350372) has the molecular formula C22H27N5O3
and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate.
Molecular Properties
| Compound Name | ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate |
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| PubChem CID | 11350372 |
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| Molecular Formula | C22H27N5O3 |
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| Molecular Weight | 409.49 g/mol |
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| Exact Mass | 409.21 |
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| IUPAC Name | ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate |
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| SMILES | CCOC(=O)/C(C)=N/Nc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)nn2)cc1 |
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| InChI | InChI=1S/C22H27N5O3/c1-3-29-22(28)15(2)23-24-18-6-4-16(5-7-18)19-8-9-21(26-25-19)30-20-14-27-12-10-17(20)11-13-27/h4-9,17,20,24H,3,10-14H2,1-2H3/b23-15+/t20-/m0/s1 |
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| InChIKey | ADGVFDLEJQELHZ-VRMLFSPKSA-N |
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| XLogP | 2.97 |
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| TPSA | 88.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 409.49 |
| LogP ≤ 5 | 2.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate?
The IUPAC name of ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate (CID 11350372) is ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate?
The canonical SMILES for ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate is CCOC(=O)/C(C)=N/Nc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)nn2)cc1.
What is the InChIKey of ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate?
The InChIKey is ADGVFDLEJQELHZ-VRMLFSPKSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-3-29-22(28)15(2)23-24-18-6-4-16(5-7-18)19-8-9-21(26-25-19)30-20-14-27-12-10-17(20)11-13-27/h4-9,17,20,24H,3,10-14H2,1-2H3/b23-15+/t20-/m0/s1.
What are the key properties of ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate?
ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate has a molecular weight of 409.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate is sourced from PubChem (CID 11350372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).