ethyl 1-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate

C22H32N6O3 — CID 20903685

IUPACethyl 1-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)CC1
InChIInChI=1S/C22H32N6O3/c1-3-31-22(30)17-10-14-27(15-11-17)21(29)7-6-19-24-23-18-4-5-20(25-28(18)19)26-12-8-16(2)9-13-26/h4-5,16-17H,3,6-15H2,1-2H3
InChIKeyBKJMCSUOXROOIM-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.09
Rot. Bonds6

About ethyl 1-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate

ethyl 1-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate (PubChem CID 20903685) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is ethyl 1-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate
PubChem CID20903685
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Nameethyl 1-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)CC1
InChIInChI=1S/C22H32N6O3/c1-3-31-22(30)17-10-14-27(15-11-17)21(29)7-6-19-24-23-18-4-5-20(25-28(18)19)26-12-8-16(2)9-13-26/h4-5,16-17H,3,6-15H2,1-2H3
InChIKeyBKJMCSUOXROOIM-UHFFFAOYSA-N
XLogP2.09
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate (CID 20903685) is ethyl 1-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)CC1.
What is the InChIKey of ethyl 1-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate?
The InChIKey is BKJMCSUOXROOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-3-31-22(30)17-10-14-27(15-11-17)21(29)7-6-19-24-23-18-4-5-20(25-28(18)19)26-12-8-16(2)9-13-26/h4-5,16-17H,3,6-15H2,1-2H3.
What are the key properties of ethyl 1-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate has a molecular weight of 428.54 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 20903685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).