2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

C20H22N6O2 — CID 154830904

IUPAC2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CC2CN(c3ccc4nncn4n3)CC2C1
InChIInChI=1S/C20H22N6O2/c1-14-4-2-3-5-17(14)28-12-20(27)25-10-15-8-24(9-16(15)11-25)19-7-6-18-22-21-13-26(18)23-19/h2-7,13,15-16H,8-12H2,1H3
InChIKeyWODPNTBJNLKNPJ-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.41
Rot. Bonds4

About 2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (PubChem CID 154830904) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
PubChem CID154830904
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CC2CN(c3ccc4nncn4n3)CC2C1
InChIInChI=1S/C20H22N6O2/c1-14-4-2-3-5-17(14)28-12-20(27)25-10-15-8-24(9-16(15)11-25)19-7-6-18-22-21-13-26(18)23-19/h2-7,13,15-16H,8-12H2,1H3
InChIKeyWODPNTBJNLKNPJ-UHFFFAOYSA-N
XLogP1.41
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 155799452
6-(5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 155798898
1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
CID 70755407
2-(2-methylphenoxy)-1-(3-pyridin-2-yloxyazetidin-1-yl)ethanone
CID 122247163
2-(2-methylphenoxy)-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]ethanone
CID 122249550
2-(2-methylphenoxy)-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122335212
1-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 16883364
2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 154883789
2-(2-methylphenoxy)-1-[4-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 53192604
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 35376587
6-[5-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 146079208

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The IUPAC name of 2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (CID 154830904) is 2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The canonical SMILES for 2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is Cc1ccccc1OCC(=O)N1CC2CN(c3ccc4nncn4n3)CC2C1.
What is the InChIKey of 2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The InChIKey is WODPNTBJNLKNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-14-4-2-3-5-17(14)28-12-20(27)25-10-15-8-24(9-16(15)11-25)19-7-6-18-22-21-13-26(18)23-19/h2-7,13,15-16H,8-12H2,1H3.
What are the key properties of 2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone has a molecular weight of 378.44 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 154830904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).