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

C23H25N3O5 — CID 10159323

IUPAC2-[7-benzyl-2-methyl-6-(2-methylpropyl)-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl]oxyacetic acid
SMILESCc1cc(OCC(=O)O)c2c(C(=O)C(N)=O)c(CC(C)C)c(Cc3ccccc3)n2n1
InChIInChI=1S/C23H25N3O5/c1-13(2)9-16-17(11-15-7-5-4-6-8-15)26-21(20(16)22(29)23(24)30)18(10-14(3)25-26)31-12-19(27)28/h4-8,10,13H,9,11-12H2,1-3H3,(H2,24,30)(H,27,28)
InChIKeyKAOCLEFZRPIGCS-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.56
Rot. Bonds9

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

2-[7-benzyl-2-methyl-6-(2-methylpropyl)-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl]oxyacetic acid (PubChem CID 10159323) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[7-benzyl-2-methyl-6-(2-methylpropyl)-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[7-benzyl-2-methyl-6-(2-methylpropyl)-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl]oxyacetic acid
PubChem CID10159323
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name2-[7-benzyl-2-methyl-6-(2-methylpropyl)-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl]oxyacetic acid
SMILESCc1cc(OCC(=O)O)c2c(C(=O)C(N)=O)c(CC(C)C)c(Cc3ccccc3)n2n1
InChIInChI=1S/C23H25N3O5/c1-13(2)9-16-17(11-15-7-5-4-6-8-15)26-21(20(16)22(29)23(24)30)18(10-14(3)25-26)31-12-19(27)28/h4-8,10,13H,9,11-12H2,1-3H3,(H2,24,30)(H,27,28)
InChIKeyKAOCLEFZRPIGCS-UHFFFAOYSA-N
XLogP2.56
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.56
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-[7-benzyl-2-methyl-6-(2-methylpropyl)-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl]oxyacetic acid?
The IUPAC name of 2-[7-benzyl-2-methyl-6-(2-methylpropyl)-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl]oxyacetic acid (CID 10159323) is 2-[7-benzyl-2-methyl-6-(2-methylpropyl)-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[7-benzyl-2-methyl-6-(2-methylpropyl)-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[7-benzyl-2-methyl-6-(2-methylpropyl)-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl]oxyacetic acid is Cc1cc(OCC(=O)O)c2c(C(=O)C(N)=O)c(CC(C)C)c(Cc3ccccc3)n2n1.
What is the InChIKey of 2-[7-benzyl-2-methyl-6-(2-methylpropyl)-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl]oxyacetic acid?
The InChIKey is KAOCLEFZRPIGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-13(2)9-16-17(11-15-7-5-4-6-8-15)26-21(20(16)22(29)23(24)30)18(10-14(3)25-26)31-12-19(27)28/h4-8,10,13H,9,11-12H2,1-3H3,(H2,24,30)(H,27,28).
What are the key properties of 2-[7-benzyl-2-methyl-6-(2-methylpropyl)-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl]oxyacetic acid?
2-[7-benzyl-2-methyl-6-(2-methylpropyl)-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl]oxyacetic acid has a molecular weight of 423.47 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-benzyl-2-methyl-6-(2-methylpropyl)-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl]oxyacetic acid is sourced from PubChem (CID 10159323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).