3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

C21H31N7O3 — CID 20957179

IUPAC3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1
InChIInChI=1S/C21H31N7O3/c1-2-25-11-13-27(14-12-25)20(29)6-5-18-23-22-17-3-4-19(24-28(17)18)26-9-7-21(8-10-26)30-15-16-31-21/h3-4H,2,5-16H2,1H3
InChIKeyQAKGRWZGQIRCFO-UHFFFAOYSA-N
MW429.53 g/mol
LogP0.56
Rot. Bonds5

About 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 20957179) has the molecular formula C21H31N7O3 and a molecular weight of 429.53 g/mol. Its IUPAC name is 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID20957179
Molecular FormulaC21H31N7O3
Molecular Weight429.53 g/mol
Exact Mass429.25
IUPAC Name3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1
InChIInChI=1S/C21H31N7O3/c1-2-25-11-13-27(14-12-25)20(29)6-5-18-23-22-17-3-4-19(24-28(17)18)26-9-7-21(8-10-26)30-15-16-31-21/h3-4H,2,5-16H2,1H3
InChIKeyQAKGRWZGQIRCFO-UHFFFAOYSA-N
XLogP0.56
TPSA88.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 20957179) is 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1.
What is the InChIKey of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is QAKGRWZGQIRCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O3/c1-2-25-11-13-27(14-12-25)20(29)6-5-18-23-22-17-3-4-19(24-28(17)18)26-9-7-21(8-10-26)30-15-16-31-21/h3-4H,2,5-16H2,1H3.
What are the key properties of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 429.53 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 20957179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).