methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C26H28Cl2N2O4 — CID 24892289

IUPACmethyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)cc3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C26H28Cl2N2O4/c1-5-30-23(31)20-21(24(30)32)26(13-14(2)3,25(33)34-4)29-22(20)16-8-6-15(7-9-16)17-10-11-18(27)19(28)12-17/h6-12,14,20-22,29H,5,13H2,1-4H3/t20-,21-,22-,26-/m1/s1
InChIKeyXDEBLGGTKVOIHP-PIXQIBFHSA-N
MW503.43 g/mol
LogP4.88
Rot. Bonds6

About methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 24892289) has the molecular formula C26H28Cl2N2O4 and a molecular weight of 503.43 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID24892289
Molecular FormulaC26H28Cl2N2O4
Molecular Weight503.43 g/mol
Exact Mass502.14
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)cc3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C26H28Cl2N2O4/c1-5-30-23(31)20-21(24(30)32)26(13-14(2)3,25(33)34-4)29-22(20)16-8-6-15(7-9-16)17-10-11-18(27)19(28)12-17/h6-12,14,20-22,29H,5,13H2,1-4H3/t20-,21-,22-,26-/m1/s1
InChIKeyXDEBLGGTKVOIHP-PIXQIBFHSA-N
XLogP4.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 24892289) is methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)cc3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is XDEBLGGTKVOIHP-PIXQIBFHSA-N. The full InChI is InChI=1S/C26H28Cl2N2O4/c1-5-30-23(31)20-21(24(30)32)26(13-14(2)3,25(33)34-4)29-22(20)16-8-6-15(7-9-16)17-10-11-18(27)19(28)12-17/h6-12,14,20-22,29H,5,13H2,1-4H3/t20-,21-,22-,26-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 503.43 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 24892289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).