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

C31H32N2O6 — CID 42600993

IUPACmethyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[3-methoxy-4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C31H32N2O6/c1-5-33-28(34)25-26(29(33)35)31(30(36)39-4,18-19-9-7-6-8-10-19)32-27(25)21-13-16-23(24(17-21)38-3)20-11-14-22(37-2)15-12-20/h6-17,25-27,32H,5,18H2,1-4H3/t25-,26-,27-,31-/m1/s1
InChIKeyXJFDAXUAIYENPO-ACXCVDCASA-N
MW528.61 g/mol
LogP3.79
Rot. Bonds8

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

methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[3-methoxy-4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 42600993) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[3-methoxy-4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[3-methoxy-4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID42600993
Molecular FormulaC31H32N2O6
Molecular Weight528.61 g/mol
Exact Mass528.23
IUPAC Namemethyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[3-methoxy-4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C31H32N2O6/c1-5-33-28(34)25-26(29(33)35)31(30(36)39-4,18-19-9-7-6-8-10-19)32-27(25)21-13-16-23(24(17-21)38-3)20-11-14-22(37-2)15-12-20/h6-17,25-27,32H,5,18H2,1-4H3/t25-,26-,27-,31-/m1/s1
InChIKeyXJFDAXUAIYENPO-ACXCVDCASA-N
XLogP3.79
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[3-methoxy-4-(4-methoxyphenyl)phenyl]-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)-3-benzyl-5-ethyl-1-[3-methoxy-4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[3-methoxy-4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 42600993) is methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[3-methoxy-4-(4-methoxyphenyl)phenyl]-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)-3-benzyl-5-ethyl-1-[3-methoxy-4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[3-methoxy-4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[3-methoxy-4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is XJFDAXUAIYENPO-ACXCVDCASA-N. The full InChI is InChI=1S/C31H32N2O6/c1-5-33-28(34)25-26(29(33)35)31(30(36)39-4,18-19-9-7-6-8-10-19)32-27(25)21-13-16-23(24(17-21)38-3)20-11-14-22(37-2)15-12-20/h6-17,25-27,32H,5,18H2,1-4H3/t25-,26-,27-,31-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[3-methoxy-4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[3-methoxy-4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[3-methoxy-4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 42600993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).