ethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C26H30N2O5 — CID 25409535

IUPACethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@]1(C)N[C@@H](c2ccc(C(C)C)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21
InChIInChI=1S/C26H30N2O5/c1-6-33-25(31)26(4)21-20(22(27-26)17-9-7-16(8-10-17)15(2)3)23(29)28(24(21)30)18-11-13-19(32-5)14-12-18/h7-15,20-22,27H,6H2,1-5H3/t20-,21+,22-,26-/m0/s1
InChIKeyUEEXJQRKSQZHIF-MSZDEVHKSA-N
MW450.54 g/mol
LogP3.59
Rot. Bonds6

About ethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 25409535) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID25409535
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Nameethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@]1(C)N[C@@H](c2ccc(C(C)C)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21
InChIInChI=1S/C26H30N2O5/c1-6-33-25(31)26(4)21-20(22(27-26)17-9-7-16(8-10-17)15(2)3)23(29)28(24(21)30)18-11-13-19(32-5)14-12-18/h7-15,20-22,27H,6H2,1-5H3/t20-,21+,22-,26-/m0/s1
InChIKeyUEEXJQRKSQZHIF-MSZDEVHKSA-N
XLogP3.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-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

ethyl (1R,3S,3aR,6aS)-1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92592771
ethyl (1S,3R,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25409532
ethyl (1R,3R,3aR,6aS)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7402047
ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765387
ethyl (1R,3S,3aR,6aS)-3,5-dimethyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400144
ethyl 3-methyl-1-(3-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217510
ethyl (1S,3R,3aR,6aS)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765857
methyl (1R,3S,3aR,6aR)-5-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401870
methyl (1R,3R,3aR,6aS)-1-(4-fluorophenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902155
ethyl (1S,3R,3aS,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321175
methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765458
ethyl 5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217477

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 25409535) is ethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(C(C)C)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is UEEXJQRKSQZHIF-MSZDEVHKSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-6-33-25(31)26(4)21-20(22(27-26)17-9-7-16(8-10-17)15(2)3)23(29)28(24(21)30)18-11-13-19(32-5)14-12-18/h7-15,20-22,27H,6H2,1-5H3/t20-,21+,22-,26-/m0/s1.
What are the key properties of ethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 25409535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).