ethane;methyl 4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate

C23H34N6O2 — CID 167450492

About ethane;methyl 4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate

ethane;methyl 4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 167450492) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is ethane;methyl 4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: ethane;methyl 4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 167450492
• Molecular Formula: C23H34N6O2
• Molecular Weight: 426.57 g/mol
• Exact Mass: 426.27
• IUPAC Name: ethane;methyl 4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: CC.[H]/N=C(\C=C(/N)CC)c1cnc2ccc(NC34CCC(C(=O)OC)(CC3)CC4)nn12
• InChI: InChI=1S/C21H28N6O2.C2H6/c1-3-14(22)12-15(23)16-13-24-18-5-4-17(26-27(16)18)25-21-9-6-20(7-10-21,8-11-21)19(28)29-2;1-2/h4-5,12-13,23H,3,6-11,22H2,1-2H3,(H,25,26);1-2H3/b14-12-,23-15+
• InChIKey: YAUUCJZPUVCGDQ-HKZOQDHSSA-N
• XLogP: 4.05
• TPSA: 118.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.57
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of ethane;methyl 4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 167450492) is ethane;methyl 4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for ethane;methyl 4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for ethane;methyl 4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate is CC.[H]/N=C(\C=C(/N)CC)c1cnc2ccc(NC34CCC(C(=O)OC)(CC3)CC4)nn12.

What is the InChIKey of ethane;methyl 4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is YAUUCJZPUVCGDQ-HKZOQDHSSA-N. The full InChI is InChI=1S/C21H28N6O2.C2H6/c1-3-14(22)12-15(23)16-13-24-18-5-4-17(26-27(16)18)25-21-9-6-20(7-10-21,8-11-21)19(28)29-2;1-2/h4-5,12-13,23H,3,6-11,22H2,1-2H3,(H,25,26);1-2H3/b14-12-,23-15+;.

What are the key properties of ethane;methyl 4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?

ethane;methyl 4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 426.57 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 167450492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).