methyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C30H28N2O5 — CID 124765495

IUPACmethyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21
InChIInChI=1S/C30H28N2O5/c1-18-10-7-8-15-23(18)26-24-25(30(31-26,29(36)37-3)17-20-11-5-4-6-12-20)28(35)32(27(24)34)22-14-9-13-21(16-22)19(2)33/h4-16,24-26,31H,17H2,1-3H3/t24-,25+,26-,30-/m1/s1
InChIKeyGFNLWRVFGHIACM-YYZJCXNBSA-N
MW496.56 g/mol
LogP3.80
Rot. Bonds6

About methyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 124765495) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is methyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID124765495
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Namemethyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21
InChIInChI=1S/C30H28N2O5/c1-18-10-7-8-15-23(18)26-24-25(30(31-26,29(36)37-3)17-20-11-5-4-6-12-20)28(35)32(27(24)34)22-14-9-13-21(16-22)19(2)33/h4-16,24-26,31H,17H2,1-3H3/t24-,25+,26-,30-/m1/s1
InChIKeyGFNLWRVFGHIACM-YYZJCXNBSA-N
XLogP3.80
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-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

Related Compounds

methyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217617
methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765447
methyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25322316
methyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92586830
5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3781776
ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217618
methyl (1R,3S,3aS,6aR)-3-benzyl-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 1475959
5-(3-chloro-4-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4988155
ethyl (1S,3S,3aS,6aR)-5-(3-acetylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100911846
methyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25322206
methyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-1-(3,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92586824
3-benzyl-1-(2-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3335380

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 124765495) is methyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21.
What is the InChIKey of methyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is GFNLWRVFGHIACM-YYZJCXNBSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-18-10-7-8-15-23(18)26-24-25(30(31-26,29(36)37-3)17-20-11-5-4-6-12-20)28(35)32(27(24)34)22-14-9-13-21(16-22)19(2)33/h4-16,24-26,31H,17H2,1-3H3/t24-,25+,26-,30-/m1/s1.
What are the key properties of methyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 124765495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).