3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethylphenyl)propanamide

C23H28N6O3 — CID 20957251

IUPAC3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1
InChIInChI=1S/C23H28N6O3/c1-2-17-3-5-18(6-4-17)24-22(30)10-9-20-26-25-19-7-8-21(27-29(19)20)28-13-11-23(12-14-28)31-15-16-32-23/h3-8H,2,9-16H2,1H3,(H,24,30)
InChIKeyYKAUWFFVPZPZTQ-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.60
Rot. Bonds6

About 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethylphenyl)propanamide

3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethylphenyl)propanamide (PubChem CID 20957251) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 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]-N-(4-ethylphenyl)propanamide.

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]-N-(4-ethylphenyl)propanamide
PubChem CID20957251
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1
InChIInChI=1S/C23H28N6O3/c1-2-17-3-5-18(6-4-17)24-22(30)10-9-20-26-25-19-7-8-21(27-29(19)20)28-13-11-23(12-14-28)31-15-16-32-23/h3-8H,2,9-16H2,1H3,(H,24,30)
InChIKeyYKAUWFFVPZPZTQ-UHFFFAOYSA-N
XLogP2.60
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethylphenyl)propanamide 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]-N-(4-ethylphenyl)propanamide?
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]-N-(4-ethylphenyl)propanamide (CID 20957251) is 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethylphenyl)propanamide.
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]-N-(4-ethylphenyl)propanamide?
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]-N-(4-ethylphenyl)propanamide is CCc1ccc(NC(=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]-N-(4-ethylphenyl)propanamide?
The InChIKey is YKAUWFFVPZPZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-2-17-3-5-18(6-4-17)24-22(30)10-9-20-26-25-19-7-8-21(27-29(19)20)28-13-11-23(12-14-28)31-15-16-32-23/h3-8H,2,9-16H2,1H3,(H,24,30).
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]-N-(4-ethylphenyl)propanamide?
3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethylphenyl)propanamide has a molecular weight of 436.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 20957251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).