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

C25H26N2O5 — CID 42600956

IUPACmethyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C25H26N2O5/c1-5-27-22(29)19-20(23(27)30)25(3,24(31)32-4)26-21(19)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14(2)28/h6-13,19-21,26H,5H2,1-4H3/t19-,20-,21-,25-/m1/s1
InChIKeyBBNNOEZIFVSJPC-QTDDQOEGSA-N
MW434.49 g/mol
LogP2.75
Rot. Bonds5

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

methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 42600956) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-5-ethyl-3-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-(4-acetylphenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID42600956
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C25H26N2O5/c1-5-27-22(29)19-20(23(27)30)25(3,24(31)32-4)26-21(19)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14(2)28/h6-13,19-21,26H,5H2,1-4H3/t19-,20-,21-,25-/m1/s1
InChIKeyBBNNOEZIFVSJPC-QTDDQOEGSA-N
XLogP2.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.75
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)-1-[4-(4-acetylphenyl)phenyl]-5-ethyl-3-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-(4-acetylphenyl)phenyl]-5-ethyl-3-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-(4-acetylphenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 42600956) is methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-5-ethyl-3-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-(4-acetylphenyl)phenyl]-5-ethyl-3-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-(4-acetylphenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is BBNNOEZIFVSJPC-QTDDQOEGSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-5-27-22(29)19-20(23(27)30)25(3,24(31)32-4)26-21(19)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14(2)28/h6-13,19-21,26H,5H2,1-4H3/t19-,20-,21-,25-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 2.75, 5 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)-1-[4-(4-acetylphenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 42600956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).