About bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate
bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate (PubChem CID 66787634) has the molecular formula C44H44N8O6
and a molecular weight of 780.89 g/mol. Its IUPAC name is bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate.
Molecular Properties
| Compound Name | bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate |
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| PubChem CID | 66787634 |
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| Molecular Formula | C44H44N8O6 |
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| Molecular Weight | 780.89 g/mol |
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| Exact Mass | 780.34 |
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| IUPAC Name | bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate |
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| SMILES | CN1C2CCC1CC(Oc1ccc(-c3ccc4[nH]cc(OC(=O)/C=C/C(=O)Oc5c[nH]c6ccc(-c7ccc(OC8CC9CCC(C8)N9C)nn7)cc56)c4c3)nn1)C2 |
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| InChI | InChI=1S/C44H44N8O6/c1-51-27-5-6-28(51)20-31(19-27)55-41-13-11-35(47-49-41)25-3-9-37-33(17-25)39(23-45-37)57-43(53)15-16-44(54)58-40-24-46-38-10-4-26(18-34(38)40)36-12-14-42(50-48-36)56-32-21-29-7-8-30(22-32)52(29)2/h3-4,9-18,23-24,27-32,45-46H,5-8,19-22H2,1-2H3/b16-15+ |
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| InChIKey | BLPFSBDAXODXKV-FOCLMDBBSA-N |
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| XLogP | 6.64 |
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| TPSA | 160.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 780.89 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate with MolForge
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Frequently Asked Questions
What is the IUPAC name of bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate?
The IUPAC name of bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate (CID 66787634) is bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate is CN1C2CCC1CC(Oc1ccc(-c3ccc4[nH]cc(OC(=O)/C=C/C(=O)Oc5c[nH]c6ccc(-c7ccc(OC8CC9CCC(C8)N9C)nn7)cc56)c4c3)nn1)C2.
What is the InChIKey of bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate?
The InChIKey is BLPFSBDAXODXKV-FOCLMDBBSA-N. The full InChI is InChI=1S/C44H44N8O6/c1-51-27-5-6-28(51)20-31(19-27)55-41-13-11-35(47-49-41)25-3-9-37-33(17-25)39(23-45-37)57-43(53)15-16-44(54)58-40-24-46-38-10-4-26(18-34(38)40)36-12-14-42(50-48-36)56-32-21-29-7-8-30(22-32)52(29)2/h3-4,9-18,23-24,27-32,45-46H,5-8,19-22H2,1-2H3/b16-15+.
What are the key properties of bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate?
bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate has a molecular weight of 780.89 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate is sourced from PubChem (CID 66787634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).