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

C26H22N2O4 — CID 13240775

IUPACmethyl (1S,3S,3aS,6aR)-4,6-dioxo-1,3,5-triphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C26H22N2O4/c1-32-25(31)26(18-13-7-3-8-14-18)21-20(22(27-26)17-11-5-2-6-12-17)23(29)28(24(21)30)19-15-9-4-10-16-19/h2-16,20-22,27H,1H3/t20-,21-,22-,26-/m1/s1
InChIKeyGPTDGWQMFIIWRO-PIXQIBFHSA-N
MW426.47 g/mol
LogP3.21
Rot. Bonds4

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

methyl (1S,3S,3aS,6aR)-4,6-dioxo-1,3,5-triphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 13240775) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl (1S,3S,3aS,6aR)-4,6-dioxo-1,3,5-triphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,3aS,6aR)-4,6-dioxo-1,3,5-triphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID13240775
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Namemethyl (1S,3S,3aS,6aR)-4,6-dioxo-1,3,5-triphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C26H22N2O4/c1-32-25(31)26(18-13-7-3-8-14-18)21-20(22(27-26)17-11-5-2-6-12-17)23(29)28(24(21)30)19-15-9-4-10-16-19/h2-16,20-22,27H,1H3/t20-,21-,22-,26-/m1/s1
InChIKeyGPTDGWQMFIIWRO-PIXQIBFHSA-N
XLogP3.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,3S,3aS,6aR)-4,6-dioxo-1,3,5-triphenyl-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,3S,3aS,6aR)-4,6-dioxo-1,3,5-triphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3S,3aS,6aR)-4,6-dioxo-1,3,5-triphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 13240775) is methyl (1S,3S,3aS,6aR)-4,6-dioxo-1,3,5-triphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,3aS,6aR)-4,6-dioxo-1,3,5-triphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3S,3aS,6aR)-4,6-dioxo-1,3,5-triphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3S,3aS,6aR)-4,6-dioxo-1,3,5-triphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is GPTDGWQMFIIWRO-PIXQIBFHSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-32-25(31)26(18-13-7-3-8-14-18)21-20(22(27-26)17-11-5-2-6-12-17)23(29)28(24(21)30)19-15-9-4-10-16-19/h2-16,20-22,27H,1H3/t20-,21-,22-,26-/m1/s1.
What are the key properties of methyl (1S,3S,3aS,6aR)-4,6-dioxo-1,3,5-triphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3S,3aS,6aR)-4,6-dioxo-1,3,5-triphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,3aS,6aR)-4,6-dioxo-1,3,5-triphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 13240775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).