1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

C22H22N2O4 — CID 3729648

IUPAC1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccccc1C1NC(C(=O)O)C2C(=O)N(CCc3ccccc3)C(=O)C12
InChIInChI=1S/C22H22N2O4/c1-13-7-5-6-10-15(13)18-16-17(19(23-18)22(27)28)21(26)24(20(16)25)12-11-14-8-3-2-4-9-14/h2-10,16-19,23H,11-12H2,1H3,(H,27,28)
InChIKeyUWTHIIJGSSHZDP-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.94
Rot. Bonds5

About 1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3729648) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3729648
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccccc1C1NC(C(=O)O)C2C(=O)N(CCc3ccccc3)C(=O)C12
InChIInChI=1S/C22H22N2O4/c1-13-7-5-6-10-15(13)18-16-17(19(23-18)22(27)28)21(26)24(20(16)25)12-11-14-8-3-2-4-9-14/h2-10,16-19,23H,11-12H2,1H3,(H,27,28)
InChIKeyUWTHIIJGSSHZDP-UHFFFAOYSA-N
XLogP1.94
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 125434634
(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541210
5-benzyl-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3789157
(1S,3R,3aR,6aS)-5-(4-ethoxycarbonylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98364124
5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3735003
(1S,3R,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124774711
1-(2,4-dimethoxyphenyl)-5-(2,6-dimethylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 71821116
11-acetyl-14-(2-phenylethyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 4561938
4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3727542
(1S,11S,12R,16S)-11-acetyl-14-(2-phenylethyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357781
3,4-diphenyl-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 102100803
1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3743235

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3729648) is 1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccccc1C1NC(C(=O)O)C2C(=O)N(CCc3ccccc3)C(=O)C12.
What is the InChIKey of 1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is UWTHIIJGSSHZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-13-7-5-6-10-15(13)18-16-17(19(23-18)22(27)28)21(26)24(20(16)25)12-11-14-8-3-2-4-9-14/h2-10,16-19,23H,11-12H2,1H3,(H,27,28).
What are the key properties of 1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3729648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).