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

C21H31N7O3 — CID 20956964

IUPACethyl 1-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)CC1
InChIInChI=1S/C21H31N7O3/c1-3-31-21(30)16-8-10-27(11-9-16)20(29)7-6-18-23-22-17-4-5-19(24-28(17)18)26-14-12-25(2)13-15-26/h4-5,16H,3,6-15H2,1-2H3
InChIKeyKQRRRSUIXCNARG-UHFFFAOYSA-N
MW429.53 g/mol
LogP0.61
Rot. Bonds6

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

ethyl 1-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate (PubChem CID 20956964) has the molecular formula C21H31N7O3 and a molecular weight of 429.53 g/mol. Its IUPAC name is ethyl 1-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate
PubChem CID20956964
Molecular FormulaC21H31N7O3
Molecular Weight429.53 g/mol
Exact Mass429.25
IUPAC Nameethyl 1-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)CC1
InChIInChI=1S/C21H31N7O3/c1-3-31-21(30)16-8-10-27(11-9-16)20(29)7-6-18-23-22-17-4-5-19(24-28(17)18)26-14-12-25(2)13-15-26/h4-5,16H,3,6-15H2,1-2H3
InChIKeyKQRRRSUIXCNARG-UHFFFAOYSA-N
XLogP0.61
TPSA96.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[6-(4-methylpiperazin-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-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate (CID 20956964) is ethyl 1-[3-[6-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)CC1.
What is the InChIKey of ethyl 1-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate?
The InChIKey is KQRRRSUIXCNARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O3/c1-3-31-21(30)16-8-10-27(11-9-16)20(29)7-6-18-23-22-17-4-5-19(24-28(17)18)26-14-12-25(2)13-15-26/h4-5,16H,3,6-15H2,1-2H3.
What are the key properties of ethyl 1-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate has a molecular weight of 429.53 g/mol, XLogP of 0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 20956964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).