2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid

C26H23N3O5 — CID 173270529

IUPAC2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid
SMILESCc1c(N)c2c(OCC(=O)O)c(C(=O)C=O)c(Cc3ccccc3)nn2c1Cc1ccccc1
InChIInChI=1S/C26H23N3O5/c1-16-20(13-18-10-6-3-7-11-18)29-25(24(16)27)26(34-15-22(32)33)23(21(31)14-30)19(28-29)12-17-8-4-2-5-9-17/h2-11,14H,12-13,15,27H2,1H3,(H,32,33)
InChIKeySEQRBYGSQYKRAC-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.25
Rot. Bonds9

About 2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid

2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid (PubChem CID 173270529) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid
PubChem CID173270529
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid
SMILESCc1c(N)c2c(OCC(=O)O)c(C(=O)C=O)c(Cc3ccccc3)nn2c1Cc1ccccc1
InChIInChI=1S/C26H23N3O5/c1-16-20(13-18-10-6-3-7-11-18)29-25(24(16)27)26(34-15-22(32)33)23(21(31)14-30)19(28-29)12-17-8-4-2-5-9-17/h2-11,14H,12-13,15,27H2,1H3,(H,32,33)
InChIKeySEQRBYGSQYKRAC-UHFFFAOYSA-N
XLogP3.25
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid?
The IUPAC name of 2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid (CID 173270529) is 2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid.
What is the SMILES notation for 2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid?
The canonical SMILES for 2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid is Cc1c(N)c2c(OCC(=O)O)c(C(=O)C=O)c(Cc3ccccc3)nn2c1Cc1ccccc1.
What is the InChIKey of 2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid?
The InChIKey is SEQRBYGSQYKRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-16-20(13-18-10-6-3-7-11-18)29-25(24(16)27)26(34-15-22(32)33)23(21(31)14-30)19(28-29)12-17-8-4-2-5-9-17/h2-11,14H,12-13,15,27H2,1H3,(H,32,33).
What are the key properties of 2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid?
2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid has a molecular weight of 457.49 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid is sourced from PubChem (CID 173270529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).