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

C15H19N5O4 — CID 20855165

IUPAC3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
SMILESO=C(O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12
InChIInChI=1S/C15H19N5O4/c21-14(22)4-3-12-17-16-11-1-2-13(18-20(11)12)19-7-5-15(6-8-19)23-9-10-24-15/h1-2H,3-10H2,(H,21,22)
InChIKeyLFHPOVWYDCBZIR-UHFFFAOYSA-N
MW333.35 g/mol
LogP0.48
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]propanoic acid

3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid (PubChem CID 20855165) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 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]propanoic acid.

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]propanoic acid
PubChem CID20855165
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
SMILESO=C(O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12
InChIInChI=1S/C15H19N5O4/c21-14(22)4-3-12-17-16-11-1-2-13(18-20(11)12)19-7-5-15(6-8-19)23-9-10-24-15/h1-2H,3-10H2,(H,21,22)
InChIKeyLFHPOVWYDCBZIR-UHFFFAOYSA-N
XLogP0.48
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]propanoic acid?
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]propanoic acid (CID 20855165) is 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid.
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]propanoic acid?
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]propanoic acid is O=C(O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12.
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]propanoic acid?
The InChIKey is LFHPOVWYDCBZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4/c21-14(22)4-3-12-17-16-11-1-2-13(18-20(11)12)19-7-5-15(6-8-19)23-9-10-24-15/h1-2H,3-10H2,(H,21,22).
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]propanoic acid?
3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid has a molecular weight of 333.35 g/mol, XLogP of 0.48, 4 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]propanoic acid is sourced from PubChem (CID 20855165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).