methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C28H26N2O6 — CID 3217529

IUPACmethyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2)NC(c2ccc(OC)cc2OC)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C28H26N2O6/c1-34-19-14-15-20(21(16-19)35-2)24-22-23(26(32)30(25(22)31)18-12-8-5-9-13-18)28(29-24,27(33)36-3)17-10-6-4-7-11-17/h4-16,22-24,29H,1-3H3
InChIKeySQQMWRCMDHIMKY-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.22
Rot. Bonds6

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

methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217529) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217529
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Namemethyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2)NC(c2ccc(OC)cc2OC)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C28H26N2O6/c1-34-19-14-15-20(21(16-19)35-2)24-22-23(26(32)30(25(22)31)18-12-8-5-9-13-18)28(29-24,27(33)36-3)17-10-6-4-7-11-17/h4-16,22-24,29H,1-3H3
InChIKeySQQMWRCMDHIMKY-UHFFFAOYSA-N
XLogP3.22
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3R,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 98109817
methyl (1R,3R,3aR,6aS)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 98109737
methyl (1S,3R,3aR,6aR)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92561925
methyl (1R,3S,3aR,6aR)-5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 51668347
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 1-(2-fluorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217490
methyl (1S,3S,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92557877
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
(1R,3S,3aR,6aR)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100804690
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
methyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 50967330
methyl (1S,3S,3aS,6aR)-3-ethyl-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124914041

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217529) is methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(c2ccccc2)NC(c2ccc(OC)cc2OC)C2C(=O)N(c3ccccc3)C(=O)C21.
What is the InChIKey of methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is SQQMWRCMDHIMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-34-19-14-15-20(21(16-19)35-2)24-22-23(26(32)30(25(22)31)18-12-8-5-9-13-18)28(29-24,27(33)36-3)17-10-6-4-7-11-17/h4-16,22-24,29H,1-3H3.
What are the key properties of methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 486.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).