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

C21H21N3O4 — CID 133110360

IUPACmethyl (1R,3S,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-(4-pyridin-4-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccc(-c3ccncc3)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C21H21N3O4/c1-21(20(27)28-3)16-15(18(25)24(2)19(16)26)17(23-21)14-6-4-12(5-7-14)13-8-10-22-11-9-13/h4-11,15-17,23H,1-3H3/t15-,16-,17-,21-/m0/s1
InChIKeyGDIRPAIEEJKYFN-IAGYGMIVSA-N
MW379.42 g/mol
LogP1.56
Rot. Bonds3

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

methyl (1R,3S,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-(4-pyridin-4-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 133110360) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl (1R,3S,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-(4-pyridin-4-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-(4-pyridin-4-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID133110360
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl (1R,3S,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-(4-pyridin-4-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccc(-c3ccncc3)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C21H21N3O4/c1-21(20(27)28-3)16-15(18(25)24(2)19(16)26)17(23-21)14-6-4-12(5-7-14)13-8-10-22-11-9-13/h4-11,15-17,23H,1-3H3/t15-,16-,17-,21-/m0/s1
InChIKeyGDIRPAIEEJKYFN-IAGYGMIVSA-N
XLogP1.56
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,3S,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-(4-pyridin-4-ylphenyl)-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 (1R,3S,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-(4-pyridin-4-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3S,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-(4-pyridin-4-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 133110360) is methyl (1R,3S,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-(4-pyridin-4-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-(4-pyridin-4-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3S,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-(4-pyridin-4-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@@]1(C)N[C@@H](c2ccc(-c3ccncc3)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of methyl (1R,3S,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-(4-pyridin-4-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is GDIRPAIEEJKYFN-IAGYGMIVSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-21(20(27)28-3)16-15(18(25)24(2)19(16)26)17(23-21)14-6-4-12(5-7-14)13-8-10-22-11-9-13/h4-11,15-17,23H,1-3H3/t15-,16-,17-,21-/m0/s1.
What are the key properties of methyl (1R,3S,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-(4-pyridin-4-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3S,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-(4-pyridin-4-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-(4-pyridin-4-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 133110360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).