3-(4-methoxyphenyl)-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]propan-1-one

C22H26N6O2 — CID 154883816

IUPAC3-(4-methoxyphenyl)-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]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CC3CN(c4ccc5nnc(C)n5n4)CC3C2)cc1
InChIInChI=1S/C22H26N6O2/c1-15-23-24-20-8-9-21(25-28(15)20)26-11-17-13-27(14-18(17)12-26)22(29)10-5-16-3-6-19(30-2)7-4-16/h3-4,6-9,17-18H,5,10-14H2,1-2H3
InChIKeyZWQXZFXFVCHBGK-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.97
Rot. Bonds5

About 3-(4-methoxyphenyl)-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]propan-1-one

3-(4-methoxyphenyl)-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]propan-1-one (PubChem CID 154883816) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-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]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-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]propan-1-one
PubChem CID154883816
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name3-(4-methoxyphenyl)-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]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CC3CN(c4ccc5nnc(C)n5n4)CC3C2)cc1
InChIInChI=1S/C22H26N6O2/c1-15-23-24-20-8-9-21(25-28(15)20)26-11-17-13-27(14-18(17)12-26)22(29)10-5-16-3-6-19(30-2)7-4-16/h3-4,6-9,17-18H,5,10-14H2,1-2H3
InChIKeyZWQXZFXFVCHBGK-UHFFFAOYSA-N
XLogP1.97
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4-methoxyphenyl)-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]propan-1-one with MolForge

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Related Compounds

4,4,4-trifluoro-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]butan-1-one
CID 154883649
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
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 53093197
(3-fluoro-4-methoxyphenyl)-[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]methanone
CID 154883811
(3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978205
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
1-[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]-2-(4-fluorophenyl)ethanone
CID 155981769
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one
CID 134349001
1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one
CID 20903642
(2-methylsulfonylphenyl)-[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]methanone
CID 154854172
4-phenyl-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]butan-1-one
CID 154830946

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-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]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-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]propan-1-one (CID 154883816) is 3-(4-methoxyphenyl)-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]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-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]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-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]propan-1-one is COc1ccc(CCC(=O)N2CC3CN(c4ccc5nnc(C)n5n4)CC3C2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-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]propan-1-one?
The InChIKey is ZWQXZFXFVCHBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-15-23-24-20-8-9-21(25-28(15)20)26-11-17-13-27(14-18(17)12-26)22(29)10-5-16-3-6-19(30-2)7-4-16/h3-4,6-9,17-18H,5,10-14H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-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]propan-1-one?
3-(4-methoxyphenyl)-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]propan-1-one has a molecular weight of 406.49 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-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]propan-1-one is sourced from PubChem (CID 154883816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).