ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate

C20H29N7O4 — CID 20957506

About ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate

ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate (PubChem CID 20957506) has the molecular formula C20H29N7O4 and a molecular weight of 431.50 g/mol. Its IUPAC name is ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate
• PubChem CID: 20957506
• Molecular Formula: C20H29N7O4
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.23
• IUPAC Name: ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate
• SMILES: CCOC(=O)C(C)NC(=O)CCc1nnc2ccc(NCCCN3CCCC3=O)nn12
• InChI: InChI=1S/C20H29N7O4/c1-3-31-20(30)14(2)22-18(28)10-9-17-24-23-16-8-7-15(25-27(16)17)21-11-5-13-26-12-4-6-19(26)29/h7-8,14H,3-6,9-13H2,1-2H3,(H,21,25)(H,22,28)
• InChIKey: DUHZVYAQDXTOGZ-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 130.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate?

The IUPAC name of ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate (CID 20957506) is ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate.

What is the SMILES notation for ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate?

The canonical SMILES for ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate is CCOC(=O)C(C)NC(=O)CCc1nnc2ccc(NCCCN3CCCC3=O)nn12.

What is the InChIKey of ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate?

The InChIKey is DUHZVYAQDXTOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O4/c1-3-31-20(30)14(2)22-18(28)10-9-17-24-23-16-8-7-15(25-27(16)17)21-11-5-13-26-12-4-6-19(26)29/h7-8,14H,3-6,9-13H2,1-2H3,(H,21,25)(H,22,28).

What are the key properties of ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate?

ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate has a molecular weight of 431.50 g/mol, XLogP of 0.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate is sourced from PubChem (CID 20957506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).