methyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C22H22N2O5 — CID 3217532

IUPACmethyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(CO)NC(c2ccc(C)cc2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C22H22N2O5/c1-13-8-10-14(11-9-13)18-16-17(22(12-25,23-18)21(28)29-2)20(27)24(19(16)26)15-6-4-3-5-7-15/h3-11,16-18,23,25H,12H2,1-2H3
InChIKeyHNYDYTXLQJNOJQ-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.35
Rot. Bonds4

About methyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217532) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217532
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(CO)NC(c2ccc(C)cc2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C22H22N2O5/c1-13-8-10-14(11-9-13)18-16-17(22(12-25,23-18)21(28)29-2)20(27)24(19(16)26)15-6-4-3-5-7-15/h3-11,16-18,23,25H,12H2,1-2H3
InChIKeyHNYDYTXLQJNOJQ-UHFFFAOYSA-N
XLogP1.35
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217532) is methyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(CO)NC(c2ccc(C)cc2)C2C(=O)N(c3ccccc3)C(=O)C21.
What is the InChIKey of methyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is HNYDYTXLQJNOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13-8-10-14(11-9-13)18-16-17(22(12-25,23-18)21(28)29-2)20(27)24(19(16)26)15-6-4-3-5-7-15/h3-11,16-18,23,25H,12H2,1-2H3.
What are the key properties of methyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxymethyl)-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).