[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate

C40H39N11O9 — CID 123368978

About [3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate

[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate (PubChem CID 123368978) has the molecular formula C40H39N11O9 and a molecular weight of 817.82 g/mol. Its IUPAC name is [3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate.

Molecular Properties

• Compound Name: [3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate
• PubChem CID: 123368978
• Molecular Formula: C40H39N11O9
• Molecular Weight: 817.82 g/mol
• Exact Mass: 817.29
• IUPAC Name: [3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate
• SMILES: COCCOc1cc(-c2cn3ncccc3n2)cc(-c2noc(CNCC(O)CC(=O)OCc3nc(-c4cc(OCCOC)cc(-c5cn6ncccc6n5)c4)no3)n2)c1
• InChI: InChI=1S/C40H39N11O9/c1-54-9-11-56-30-15-25(32-22-50-34(44-32)5-3-7-42-50)13-27(17-30)39-46-36(59-48-39)21-41-20-29(52)19-38(53)58-24-37-47-40(49-60-37)28-14-26(16-31(18-28)57-12-10-55-2)33-23-51-35(45-33)6-4-8-43-51/h3-8,13-18,22-23,29,41,52H,9-12,19-21,24H2,1-2H3
• InChIKey: DXOYDGSQHJHDOX-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 233.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.82
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate?

The IUPAC name of [3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate (CID 123368978) is [3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate.

What is the SMILES notation for [3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate?

The canonical SMILES for [3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate is COCCOc1cc(-c2cn3ncccc3n2)cc(-c2noc(CNCC(O)CC(=O)OCc3nc(-c4cc(OCCOC)cc(-c5cn6ncccc6n5)c4)no3)n2)c1.

What is the InChIKey of [3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate?

The InChIKey is DXOYDGSQHJHDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N11O9/c1-54-9-11-56-30-15-25(32-22-50-34(44-32)5-3-7-42-50)13-27(17-30)39-46-36(59-48-39)21-41-20-29(52)19-38(53)58-24-37-47-40(49-60-37)28-14-26(16-31(18-28)57-12-10-55-2)33-23-51-35(45-33)6-4-8-43-51/h3-8,13-18,22-23,29,41,52H,9-12,19-21,24H2,1-2H3.

What are the key properties of [3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate?

[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate has a molecular weight of 817.82 g/mol, XLogP of 3.84, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate is sourced from PubChem (CID 123368978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).