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

C19H28N6O3 — CID 20903723

IUPACethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12
InChIInChI=1S/C19H28N6O3/c1-4-28-19(27)14(3)20-18(26)8-7-16-22-21-15-5-6-17(23-25(15)16)24-11-9-13(2)10-12-24/h5-6,13-14H,4,7-12H2,1-3H3,(H,20,26)
InChIKeyOMZLEXJDHNUVJJ-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.36
Rot. Bonds7

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

ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate (PubChem CID 20903723) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate
PubChem CID20903723
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Nameethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12
InChIInChI=1S/C19H28N6O3/c1-4-28-19(27)14(3)20-18(26)8-7-16-22-21-15-5-6-17(23-25(15)16)24-11-9-13(2)10-12-24/h5-6,13-14H,4,7-12H2,1-3H3,(H,20,26)
InChIKeyOMZLEXJDHNUVJJ-UHFFFAOYSA-N
XLogP1.36
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate?
The IUPAC name of ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate (CID 20903723) is ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate.
What is the SMILES notation for ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate?
The canonical SMILES for ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate is CCOC(=O)C(C)NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12.
What is the InChIKey of ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate?
The InChIKey is OMZLEXJDHNUVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3/c1-4-28-19(27)14(3)20-18(26)8-7-16-22-21-15-5-6-17(23-25(15)16)24-11-9-13(2)10-12-24/h5-6,13-14H,4,7-12H2,1-3H3,(H,20,26).
What are the key properties of ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate?
ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate has a molecular weight of 388.47 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate is sourced from PubChem (CID 20903723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).