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

C25H28N2O7 — CID 124765387

IUPACethyl (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
SMILESCCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21
InChIInChI=1S/C25H28N2O7/c1-6-34-24(30)25(2)20-19(21(26-25)14-10-11-17(32-4)18(12-14)33-5)22(28)27(23(20)29)15-8-7-9-16(13-15)31-3/h7-13,19-21,26H,6H2,1-5H3/t19-,20+,21-,25-/m1/s1
InChIKeyDEMOEFKEPNYAHE-FBROZUCGSA-N
MW468.51 g/mol
LogP2.48
Rot. Bonds7

About 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

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 (PubChem CID 124765387) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID124765387
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21
InChIInChI=1S/C25H28N2O7/c1-6-34-24(30)25(2)20-19(21(26-25)14-10-11-17(32-4)18(12-14)33-5)22(28)27(23(20)29)15-8-7-9-16(13-15)31-3/h7-13,19-21,26H,6H2,1-5H3/t19-,20+,21-,25-/m1/s1
InChIKeyDEMOEFKEPNYAHE-FBROZUCGSA-N
XLogP2.48
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11891324
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,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
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 (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 (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
ethyl (1R,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7215755
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 1-(2,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217520
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
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
ethyl 5-(3-acetylphenyl)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 655997

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21.
What is the InChIKey of 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?
The InChIKey is DEMOEFKEPNYAHE-FBROZUCGSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-6-34-24(30)25(2)20-19(21(26-25)14-10-11-17(32-4)18(12-14)33-5)22(28)27(23(20)29)15-8-7-9-16(13-15)31-3/h7-13,19-21,26H,6H2,1-5H3/t19-,20+,21-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 468.51 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124765387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).