About (E)-3-[4-[6-[[(5R)-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylprop-2-enamide
(E)-3-[4-[6-[[(5R)-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylprop-2-enamide (PubChem CID 162466833) has the molecular formula C22H27N5O2
and a molecular weight of 393.49 g/mol. Its IUPAC name is (E)-3-[4-[6-[[(5R)-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylprop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[4-[6-[[(5R)-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylprop-2-enamide |
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| PubChem CID | 162466833 |
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| Molecular Formula | C22H27N5O2 |
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| Molecular Weight | 393.49 g/mol |
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| Exact Mass | 393.22 |
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| IUPAC Name | (E)-3-[4-[6-[[(5R)-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylprop-2-enamide |
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| SMILES | CNC(=O)/C=C/c1ccc(-c2ccc(N(C)[C@@H]3CC4CCC3CN4)nn2)c(O)c1 |
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| InChI | InChI=1S/C22H27N5O2/c1-23-22(29)10-4-14-3-7-17(20(28)11-14)18-8-9-21(26-25-18)27(2)19-12-16-6-5-15(19)13-24-16/h3-4,7-11,15-16,19,24,28H,5-6,12-13H2,1-2H3,(H,23,29)/b10-4+/t15?,16?,19-/m1/s1 |
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| InChIKey | YUGPYBHDSBSUNE-UTTXQYCLSA-N |
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| XLogP | 2.19 |
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| TPSA | 90.38 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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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 | 393.49 |
| LogP ≤ 5 | 2.19 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-3-[4-[6-[[(5R)-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylprop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[6-[[(5R)-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-[6-[[(5R)-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylprop-2-enamide (CID 162466833) is (E)-3-[4-[6-[[(5R)-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[6-[[(5R)-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[6-[[(5R)-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylprop-2-enamide is CNC(=O)/C=C/c1ccc(-c2ccc(N(C)[C@@H]3CC4CCC3CN4)nn2)c(O)c1.
What is the InChIKey of (E)-3-[4-[6-[[(5R)-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylprop-2-enamide?
The InChIKey is YUGPYBHDSBSUNE-UTTXQYCLSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-23-22(29)10-4-14-3-7-17(20(28)11-14)18-8-9-21(26-25-18)27(2)19-12-16-6-5-15(19)13-24-16/h3-4,7-11,15-16,19,24,28H,5-6,12-13H2,1-2H3,(H,23,29)/b10-4+/t15?,16?,19-/m1/s1.
What are the key properties of (E)-3-[4-[6-[[(5R)-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylprop-2-enamide?
(E)-3-[4-[6-[[(5R)-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylprop-2-enamide has a molecular weight of 393.49 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-[[(5R)-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 162466833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).