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

C20H28N6O3 — CID 20957175

IUPAC3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-piperidin-1-ylpropan-1-one
SMILESO=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCCCC1
InChIInChI=1S/C20H28N6O3/c27-19(25-10-2-1-3-11-25)7-6-17-22-21-16-4-5-18(23-26(16)17)24-12-8-20(9-13-24)28-14-15-29-20/h4-5H,1-3,6-15H2
InChIKeyQNMSVPHIEDJWGH-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.41
Rot. Bonds4

About 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-piperidin-1-ylpropan-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-piperidin-1-ylpropan-1-one (PubChem CID 20957175) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 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-piperidin-1-ylpropan-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-piperidin-1-ylpropan-1-one
PubChem CID20957175
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-piperidin-1-ylpropan-1-one
SMILESO=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCCCC1
InChIInChI=1S/C20H28N6O3/c27-19(25-10-2-1-3-11-25)7-6-17-22-21-16-4-5-18(23-26(16)17)24-12-8-20(9-13-24)28-14-15-29-20/h4-5H,1-3,6-15H2
InChIKeyQNMSVPHIEDJWGH-UHFFFAOYSA-N
XLogP1.41
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.41
H-Bond Donors ≤ 50
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]-1-piperidin-1-ylpropan-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-piperidin-1-ylpropan-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-piperidin-1-ylpropan-1-one (CID 20957175) is 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-piperidin-1-ylpropan-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-piperidin-1-ylpropan-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-piperidin-1-ylpropan-1-one is O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCCCC1.
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-piperidin-1-ylpropan-1-one?
The InChIKey is QNMSVPHIEDJWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c27-19(25-10-2-1-3-11-25)7-6-17-22-21-16-4-5-18(23-26(16)17)24-12-8-20(9-13-24)28-14-15-29-20/h4-5H,1-3,6-15H2.
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-piperidin-1-ylpropan-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-piperidin-1-ylpropan-1-one has a molecular weight of 400.48 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 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]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 20957175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).