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

C29H26N2O6 — CID 24892306

IUPACmethyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3ccc4c(c3)OCO4)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C29H26N2O6/c1-31-26(32)23-24(27(31)33)29(28(34)35-2,15-17-6-4-3-5-7-17)30-25(23)19-10-8-18(9-11-19)20-12-13-21-22(14-20)37-16-36-21/h3-14,23-25,30H,15-16H2,1-2H3/t23-,24-,25-,29-/m1/s1
InChIKeyGGBWCUFGXBKEIL-DOUCHOMGSA-N
MW498.54 g/mol
LogP3.11
Rot. Bonds5

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

methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 24892306) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID24892306
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3ccc4c(c3)OCO4)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C29H26N2O6/c1-31-26(32)23-24(27(31)33)29(28(34)35-2,15-17-6-4-3-5-7-17)30-25(23)19-10-8-18(9-11-19)20-12-13-21-22(14-20)37-16-36-21/h3-14,23-25,30H,15-16H2,1-2H3/t23-,24-,25-,29-/m1/s1
InChIKeyGGBWCUFGXBKEIL-DOUCHOMGSA-N
XLogP3.11
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.11
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)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-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-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 24892306) is methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-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-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-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-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3ccc4c(c3)OCO4)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is GGBWCUFGXBKEIL-DOUCHOMGSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-31-26(32)23-24(27(31)33)29(28(34)35-2,15-17-6-4-3-5-7-17)30-25(23)19-10-8-18(9-11-19)20-12-13-21-22(14-20)37-16-36-21/h3-14,23-25,30H,15-16H2,1-2H3/t23-,24-,25-,29-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 3.11, 5 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)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 24892306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).