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

C26H23N3O5 — CID 70161076

IUPAC2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc(Cc3ccccc3)nn2c1Cc1ccccc1
InChIInChI=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)
InChIKeyZVKHJJOCTBHJIW-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.96
Rot. Bonds9

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 Name2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid
PubChem CID70161076
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc(Cc3ccccc3)nn2c1Cc1ccccc1
InChIInChI=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)
InChIKeyZVKHJJOCTBHJIW-UHFFFAOYSA-N
XLogP2.96
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).