4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile

C22H19N3O5 — CID 70062590

IUPAC4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile
SMILESCC1(c2ccc(C#N)cc2)NC(O)C2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C21
InChIInChI=1S/C22H19N3O5/c1-22(14-5-2-12(9-23)3-6-14)18-17(19(26)24-22)20(27)25(21(18)28)10-13-4-7-15-16(8-13)30-11-29-15/h2-8,17-19,24,26H,10-11H2,1H3
InChIKeyJOQOGATZFGLLQR-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.23
Rot. Bonds3

About 4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile

4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile (PubChem CID 70062590) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile
PubChem CID70062590
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile
SMILESCC1(c2ccc(C#N)cc2)NC(O)C2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C21
InChIInChI=1S/C22H19N3O5/c1-22(14-5-2-12(9-23)3-6-14)18-17(19(26)24-22)20(27)25(21(18)28)10-13-4-7-15-16(8-13)30-11-29-15/h2-8,17-19,24,26H,10-11H2,1H3
InChIKeyJOQOGATZFGLLQR-UHFFFAOYSA-N
XLogP1.23
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7692013
4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 8659248
4-(1,3-benzodioxol-5-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233992
4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile
CID 126475473
(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-cyanophenyl)acetamide
CID 7692101
5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 18705056
(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163068120
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180260
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26883923
(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98658706

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile (CID 70062590) is 4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile is CC1(c2ccc(C#N)cc2)NC(O)C2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C21.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile?
The InChIKey is JOQOGATZFGLLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-22(14-5-2-12(9-23)3-6-14)18-17(19(26)24-22)20(27)25(21(18)28)10-13-4-7-15-16(8-13)30-11-29-15/h2-8,17-19,24,26H,10-11H2,1H3.
What are the key properties of 4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile?
4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile has a molecular weight of 405.41 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile is sourced from PubChem (CID 70062590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).