(2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane

C16H23N5O2 — CID 124888708

IUPAC(2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane
SMILESCCc1nnc2ccc(N3C[C@H](C)O[C@@]4(CCCOC4)C3)nn12
InChIInChI=1S/C16H23N5O2/c1-3-13-17-18-14-5-6-15(19-21(13)14)20-9-12(2)23-16(10-20)7-4-8-22-11-16/h5-6,12H,3-4,7-11H2,1-2H3/t12-,16-/m0/s1
InChIKeyONOMPDQXLIJEFQ-LRDDRELGSA-N
MW317.39 g/mol
LogP1.46
Rot. Bonds2

About (2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane

(2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane (PubChem CID 124888708) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane
PubChem CID124888708
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name(2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane
SMILESCCc1nnc2ccc(N3C[C@H](C)O[C@@]4(CCCOC4)C3)nn12
InChIInChI=1S/C16H23N5O2/c1-3-13-17-18-14-5-6-15(19-21(13)14)20-9-12(2)23-16(10-20)7-4-8-22-11-16/h5-6,12H,3-4,7-11H2,1-2H3/t12-,16-/m0/s1
InChIKeyONOMPDQXLIJEFQ-LRDDRELGSA-N
XLogP1.46
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane with MolForge

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Related Compounds

8-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-8-azaspiro[3.5]nonane
CID 138996341
(2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane
CID 124886380
6-[(2S,6S)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]pyridine-2-carbonitrile
CID 124887089
3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 155976789
(2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane
CID 124887240
[2-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxolan-2-yl)methanone
CID 163346802
2-[1-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]oxyethanol
CID 133315311
3-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 29131696
N-methyl-2-(2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)pyridine-3-carboxamide
CID 136539303
3-ethyl-6-[5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 155976969
6-[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-ethyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 155980569
3-[1-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]-1,1-dimethylurea
CID 154736318

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of (2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane (CID 124888708) is (2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for (2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for (2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane is CCc1nnc2ccc(N3C[C@H](C)O[C@@]4(CCCOC4)C3)nn12.
What is the InChIKey of (2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is ONOMPDQXLIJEFQ-LRDDRELGSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-3-13-17-18-14-5-6-15(19-21(13)14)20-9-12(2)23-16(10-20)7-4-8-22-11-16/h5-6,12H,3-4,7-11H2,1-2H3/t12-,16-/m0/s1.
What are the key properties of (2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane?
(2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 317.39 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 124888708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).