About 3-(1-ethoxyethenyl)-6-[3-ethylsulfonyl-5-[4-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-7-methylimidazo[4,5-c]pyridazine
3-(1-ethoxyethenyl)-6-[3-ethylsulfonyl-5-[4-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-7-methylimidazo[4,5-c]pyridazine (PubChem CID 168854032) has the molecular formula C27H26N6O3S
and a molecular weight of 514.61 g/mol. Its IUPAC name is 3-(1-ethoxyethenyl)-6-[3-ethylsulfonyl-5-[4-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-7-methylimidazo[4,5-c]pyridazine.
Molecular Properties
| Compound Name | 3-(1-ethoxyethenyl)-6-[3-ethylsulfonyl-5-[4-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-7-methylimidazo[4,5-c]pyridazine |
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| PubChem CID | 168854032 |
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| Molecular Formula | C27H26N6O3S |
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| Molecular Weight | 514.61 g/mol |
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| Exact Mass | 514.18 |
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| IUPAC Name | 3-(1-ethoxyethenyl)-6-[3-ethylsulfonyl-5-[4-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-7-methylimidazo[4,5-c]pyridazine |
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| SMILES | [C-]#[N+]C1(c2ccc(-c3cnc(-c4nc5cc(C(=C)OCC)nnc5n4C)c(S(=O)(=O)CC)c3)cc2)CC1 |
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| InChI | InChI=1S/C27H26N6O3S/c1-6-36-17(3)21-15-22-25(32-31-21)33(5)26(30-22)24-23(37(34,35)7-2)14-19(16-29-24)18-8-10-20(11-9-18)27(28-4)12-13-27/h8-11,14-16H,3,6-7,12-13H2,1-2,5H3 |
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| InChIKey | XMQIVQSNCJSBGR-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 104.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.61 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(1-ethoxyethenyl)-6-[3-ethylsulfonyl-5-[4-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-7-methylimidazo[4,5-c]pyridazine?
The IUPAC name of 3-(1-ethoxyethenyl)-6-[3-ethylsulfonyl-5-[4-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-7-methylimidazo[4,5-c]pyridazine (CID 168854032) is 3-(1-ethoxyethenyl)-6-[3-ethylsulfonyl-5-[4-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-7-methylimidazo[4,5-c]pyridazine.
What is the SMILES notation for 3-(1-ethoxyethenyl)-6-[3-ethylsulfonyl-5-[4-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-7-methylimidazo[4,5-c]pyridazine?
The canonical SMILES for 3-(1-ethoxyethenyl)-6-[3-ethylsulfonyl-5-[4-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-7-methylimidazo[4,5-c]pyridazine is [C-]#[N+]C1(c2ccc(-c3cnc(-c4nc5cc(C(=C)OCC)nnc5n4C)c(S(=O)(=O)CC)c3)cc2)CC1.
What is the InChIKey of 3-(1-ethoxyethenyl)-6-[3-ethylsulfonyl-5-[4-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-7-methylimidazo[4,5-c]pyridazine?
The InChIKey is XMQIVQSNCJSBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-6-36-17(3)21-15-22-25(32-31-21)33(5)26(30-22)24-23(37(34,35)7-2)14-19(16-29-24)18-8-10-20(11-9-18)27(28-4)12-13-27/h8-11,14-16H,3,6-7,12-13H2,1-2,5H3.
What are the key properties of 3-(1-ethoxyethenyl)-6-[3-ethylsulfonyl-5-[4-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-7-methylimidazo[4,5-c]pyridazine?
3-(1-ethoxyethenyl)-6-[3-ethylsulfonyl-5-[4-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-7-methylimidazo[4,5-c]pyridazine has a molecular weight of 514.61 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxyethenyl)-6-[3-ethylsulfonyl-5-[4-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-7-methylimidazo[4,5-c]pyridazine is sourced from PubChem (CID 168854032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).