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

C22H23N3O4 — CID 133115957

IUPACmethyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(4-pyridin-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCC[C@]1(C(=O)OC)N[C@@H](c2ccc(-c3ccccn3)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C22H23N3O4/c1-4-22(21(28)29-3)17-16(19(26)25(2)20(17)27)18(24-22)14-10-8-13(9-11-14)15-7-5-6-12-23-15/h5-12,16-18,24H,4H2,1-3H3/t16-,17-,18-,22-/m0/s1
InChIKeyFPYXRMBPUGMQRR-ORGXJRBJSA-N
MW393.44 g/mol
LogP1.95
Rot. Bonds4

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

methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(4-pyridin-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 133115957) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(4-pyridin-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(4-pyridin-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID133115957
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(4-pyridin-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCC[C@]1(C(=O)OC)N[C@@H](c2ccc(-c3ccccn3)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C22H23N3O4/c1-4-22(21(28)29-3)17-16(19(26)25(2)20(17)27)18(24-22)14-10-8-13(9-11-14)15-7-5-6-12-23-15/h5-12,16-18,24H,4H2,1-3H3/t16-,17-,18-,22-/m0/s1
InChIKeyFPYXRMBPUGMQRR-ORGXJRBJSA-N
XLogP1.95
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.95
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-ethyl-5-methyl-4,6-dioxo-1-(4-pyridin-2-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-ethyl-5-methyl-4,6-dioxo-1-(4-pyridin-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(4-pyridin-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 133115957) is methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(4-pyridin-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(4-pyridin-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(4-pyridin-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CC[C@]1(C(=O)OC)N[C@@H](c2ccc(-c3ccccn3)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(4-pyridin-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is FPYXRMBPUGMQRR-ORGXJRBJSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-22(21(28)29-3)17-16(19(26)25(2)20(17)27)18(24-22)14-10-8-13(9-11-14)15-7-5-6-12-23-15/h5-12,16-18,24H,4H2,1-3H3/t16-,17-,18-,22-/m0/s1.
What are the key properties of methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(4-pyridin-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(4-pyridin-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 1.95, 4 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-ethyl-5-methyl-4,6-dioxo-1-(4-pyridin-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 133115957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).