About methyl 4-[[3-[(Z)-1-amino-3-iminobut-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
methyl 4-[[3-[(Z)-1-amino-3-iminobut-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 167450463) has the molecular formula C20H26N6O2
and a molecular weight of 382.47 g/mol. Its IUPAC name is methyl 4-[[3-[(Z)-1-amino-3-iminobut-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[[3-[(Z)-1-amino-3-iminobut-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate |
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| PubChem CID | 167450463 |
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| Molecular Formula | C20H26N6O2 |
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| Molecular Weight | 382.47 g/mol |
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| Exact Mass | 382.21 |
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| IUPAC Name | methyl 4-[[3-[(Z)-1-amino-3-iminobut-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate |
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| SMILES | [H]/N=C(C)/C=C(\N)c1cnc2ccc(NC34CCC(C(=O)OC)(CC3)CC4)nn12 |
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| InChI | InChI=1S/C20H26N6O2/c1-13(21)11-14(22)15-12-23-17-4-3-16(25-26(15)17)24-20-8-5-19(6-9-20,7-10-20)18(27)28-2/h3-4,11-12,21H,5-10,22H2,1-2H3,(H,24,25)/b14-11-,21-13+ |
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| InChIKey | ZDGXPTRLGFMRFZ-FDPFAVTLSA-N |
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| XLogP | 2.75 |
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| TPSA | 118.39 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 28 |
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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 | 382.47 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze methyl 4-[[3-[(Z)-1-amino-3-iminobut-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[3-[(Z)-1-amino-3-iminobut-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[[3-[(Z)-1-amino-3-iminobut-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 167450463) is methyl 4-[[3-[(Z)-1-amino-3-iminobut-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-[(Z)-1-amino-3-iminobut-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[[3-[(Z)-1-amino-3-iminobut-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate is [H]/N=C(C)/C=C(\N)c1cnc2ccc(NC34CCC(C(=O)OC)(CC3)CC4)nn12.
What is the InChIKey of methyl 4-[[3-[(Z)-1-amino-3-iminobut-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is ZDGXPTRLGFMRFZ-FDPFAVTLSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-13(21)11-14(22)15-12-23-17-4-3-16(25-26(15)17)24-20-8-5-19(6-9-20,7-10-20)18(27)28-2/h3-4,11-12,21H,5-10,22H2,1-2H3,(H,24,25)/b14-11-,21-13+.
What are the key properties of methyl 4-[[3-[(Z)-1-amino-3-iminobut-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[3-[(Z)-1-amino-3-iminobut-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 382.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(Z)-1-amino-3-iminobut-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 167450463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).