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

C22H26N6O3 — CID 20904003

IUPACethyl 3-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)c1
InChIInChI=1S/C22H26N6O3/c1-2-31-22(30)16-7-6-8-17(15-16)23-21(29)12-11-19-25-24-18-9-10-20(26-28(18)19)27-13-4-3-5-14-27/h6-10,15H,2-5,11-14H2,1H3,(H,23,29)
InChIKeyNECWVBLZMBDRDX-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.86
Rot. Bonds7

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

ethyl 3-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate (PubChem CID 20904003) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is ethyl 3-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate
PubChem CID20904003
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Nameethyl 3-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)c1
InChIInChI=1S/C22H26N6O3/c1-2-31-22(30)16-7-6-8-17(15-16)23-21(29)12-11-19-25-24-18-9-10-20(26-28(18)19)27-13-4-3-5-14-27/h6-10,15H,2-5,11-14H2,1H3,(H,23,29)
InChIKeyNECWVBLZMBDRDX-UHFFFAOYSA-N
XLogP2.86
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate (CID 20904003) is ethyl 3-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)c1.
What is the InChIKey of ethyl 3-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate?
The InChIKey is NECWVBLZMBDRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-2-31-22(30)16-7-6-8-17(15-16)23-21(29)12-11-19-25-24-18-9-10-20(26-28(18)19)27-13-4-3-5-14-27/h6-10,15H,2-5,11-14H2,1H3,(H,23,29).
What are the key properties of ethyl 3-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate?
ethyl 3-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate has a molecular weight of 422.49 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate is sourced from PubChem (CID 20904003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).