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

C29H28N2O5 — CID 24892712

IUPACmethyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(4-methoxyphenyl)phenyl]-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(-c3ccc(OC)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C29H28N2O5/c1-31-26(32)23-24(27(31)33)29(28(34)36-3,17-18-7-5-4-6-8-18)30-25(23)21-11-9-19(10-12-21)20-13-15-22(35-2)16-14-20/h4-16,23-25,30H,17H2,1-3H3/t23-,24-,25-,29-/m1/s1
InChIKeyHWGIVSXPQGKOIX-DOUCHOMGSA-N
MW484.55 g/mol
LogP3.39
Rot. Bonds6

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

methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 24892712) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID24892712
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Namemethyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(4-methoxyphenyl)phenyl]-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(-c3ccc(OC)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C29H28N2O5/c1-31-26(32)23-24(27(31)33)29(28(34)36-3,17-18-7-5-4-6-8-18)30-25(23)21-11-9-19(10-12-21)20-13-15-22(35-2)16-14-20/h4-16,23-25,30H,17H2,1-3H3/t23-,24-,25-,29-/m1/s1
InChIKeyHWGIVSXPQGKOIX-DOUCHOMGSA-N
XLogP3.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(4-methoxyphenyl)phenyl]-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)-3-benzyl-1-[4-(4-methoxyphenyl)phenyl]-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)-3-benzyl-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 24892712) is methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(4-methoxyphenyl)phenyl]-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)-3-benzyl-1-[4-(4-methoxyphenyl)phenyl]-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)-3-benzyl-1-[4-(4-methoxyphenyl)phenyl]-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(-c3ccc(OC)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is HWGIVSXPQGKOIX-DOUCHOMGSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-31-26(32)23-24(27(31)33)29(28(34)36-3,17-18-7-5-4-6-8-18)30-25(23)21-11-9-19(10-12-21)20-13-15-22(35-2)16-14-20/h4-16,23-25,30H,17H2,1-3H3/t23-,24-,25-,29-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 24892712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).