3-(1-ethoxyethenyl)-6-[3-ethylsulfonyl-5-[4-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-7-methylimidazo[4,5-c]pyridazine

C27H26N6O3S — CID 168854032

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
• PubChem CID: 168854032
• Molecular Formula: C27H26N6O3S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.18
• IUPAC Name: 3-(1-ethoxyethenyl)-6-[3-ethylsulfonyl-5-[4-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-7-methylimidazo[4,5-c]pyridazine
• SMILES: [C-]#[N+]C1(c2ccc(-c3cnc(-c4nc5cc(C(=C)OCC)nnc5n4C)c(S(=O)(=O)CC)c3)cc2)CC1
• 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
• InChIKey: XMQIVQSNCJSBGR-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 104.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).