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

C18H26N6O3 — CID 20904052

IUPACethyl 2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CCc1nnc2ccc(N3CCCCC3)nn12
InChIInChI=1S/C18H26N6O3/c1-3-27-18(26)13(2)19-17(25)10-9-15-21-20-14-7-8-16(22-24(14)15)23-11-5-4-6-12-23/h7-8,13H,3-6,9-12H2,1-2H3,(H,19,25)
InChIKeyYJHRLPSKIRLKJB-UHFFFAOYSA-N
MW374.45 g/mol
LogP1.12
Rot. Bonds7

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

ethyl 2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate (PubChem CID 20904052) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is ethyl 2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate
PubChem CID20904052
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Nameethyl 2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CCc1nnc2ccc(N3CCCCC3)nn12
InChIInChI=1S/C18H26N6O3/c1-3-27-18(26)13(2)19-17(25)10-9-15-21-20-14-7-8-16(22-24(14)15)23-11-5-4-6-12-23/h7-8,13H,3-6,9-12H2,1-2H3,(H,19,25)
InChIKeyYJHRLPSKIRLKJB-UHFFFAOYSA-N
XLogP1.12
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 51.12
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-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate?
The IUPAC name of ethyl 2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate (CID 20904052) is ethyl 2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate.
What is the SMILES notation for ethyl 2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate?
The canonical SMILES for ethyl 2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate is CCOC(=O)C(C)NC(=O)CCc1nnc2ccc(N3CCCCC3)nn12.
What is the InChIKey of ethyl 2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate?
The InChIKey is YJHRLPSKIRLKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-3-27-18(26)13(2)19-17(25)10-9-15-21-20-14-7-8-16(22-24(14)15)23-11-5-4-6-12-23/h7-8,13H,3-6,9-12H2,1-2H3,(H,19,25).
What are the key properties of ethyl 2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate?
ethyl 2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate has a molecular weight of 374.45 g/mol, XLogP of 1.12, 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-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate is sourced from PubChem (CID 20904052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).