2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid

C₂₆H₂₃N₃O₅ — CID 70161076

About 2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid

2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid (PubChem CID 70161076) has the molecular formula C₂₆H₂₃N₃O₅ and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid.

Molecular Properties

• Compound Name: 2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid
• PubChem CID: 70161076
• Molecular Formula: C₂₆H₂₃N₃O₅
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.16
• IUPAC Name: 2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid
• SMILES: Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc(Cc3ccccc3)nn2c1Cc1ccccc1
• InChI: InChI=1S/C26H23N3O5/c1-16-20(13-18-10-6-3-7-11-18)29-24(23(16)25(32)26(27)33)21(34-15-22(30)31)14-19(28-29)12-17-8-4-2-5-9-17/h2-11,14H,12-13,15H2,1H3,(H2,27,33)(H,30,31)
• InChIKey: ZVKHJJOCTBHJIW-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 123.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid?

The IUPAC name of 2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid (CID 70161076) is 2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid.

What is the SMILES notation for 2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid?

The canonical SMILES for 2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid is Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc(Cc3ccccc3)nn2c1Cc1ccccc1.

What is the InChIKey of 2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid?

The InChIKey is ZVKHJJOCTBHJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-16-20(13-18-10-6-3-7-11-18)29-24(23(16)25(32)26(27)33)21(34-15-22(30)31)14-19(28-29)12-17-8-4-2-5-9-17/h2-11,14H,12-13,15H2,1H3,(H2,27,33)(H,30,31).

What are the key properties of 2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid?

2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid has a molecular weight of 457.49 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid is sourced from PubChem (CID 70161076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 70161076 — identifiers, structure, computed properties (public domain)

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