2-(5-amino-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid

C23H25N3O5 — CID 173270434

IUPAC2-(5-amino-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid
SMILESCCCc1nn2c(Cc3ccccc3)c(C)c(N)c2c(OC(C)C(=O)O)c1C(=O)C=O
InChIInChI=1S/C23H25N3O5/c1-4-8-16-19(18(28)12-27)22(31-14(3)23(29)30)21-20(24)13(2)17(26(21)25-16)11-15-9-6-5-7-10-15/h5-7,9-10,12,14H,4,8,11,24H2,1-3H3,(H,29,30)
InChIKeyWXHXVQVRKKLUKM-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.00
Rot. Bonds9

About 2-(5-amino-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid

2-(5-amino-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid (PubChem CID 173270434) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-(5-amino-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid.

Molecular Properties

Compound Name2-(5-amino-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid
PubChem CID173270434
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name2-(5-amino-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid
SMILESCCCc1nn2c(Cc3ccccc3)c(C)c(N)c2c(OC(C)C(=O)O)c1C(=O)C=O
InChIInChI=1S/C23H25N3O5/c1-4-8-16-19(18(28)12-27)22(31-14(3)23(29)30)21-20(24)13(2)17(26(21)25-16)11-15-9-6-5-7-10-15/h5-7,9-10,12,14H,4,8,11,24H2,1-3H3,(H,29,30)
InChIKeyWXHXVQVRKKLUKM-UHFFFAOYSA-N
XLogP3.00
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.00
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-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid?
The IUPAC name of 2-(5-amino-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid (CID 173270434) is 2-(5-amino-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid.
What is the SMILES notation for 2-(5-amino-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid?
The canonical SMILES for 2-(5-amino-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid is CCCc1nn2c(Cc3ccccc3)c(C)c(N)c2c(OC(C)C(=O)O)c1C(=O)C=O.
What is the InChIKey of 2-(5-amino-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid?
The InChIKey is WXHXVQVRKKLUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-4-8-16-19(18(28)12-27)22(31-14(3)23(29)30)21-20(24)13(2)17(26(21)25-16)11-15-9-6-5-7-10-15/h5-7,9-10,12,14H,4,8,11,24H2,1-3H3,(H,29,30).
What are the key properties of 2-(5-amino-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid?
2-(5-amino-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid has a molecular weight of 423.47 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid is sourced from PubChem (CID 173270434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).