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

C24H26N2O5 — CID 24892543

IUPACmethyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-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(OC)cc4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C24H26N2O5/c1-5-26-21(27)18-19(22(26)28)24(2,23(29)31-4)25-20(18)16-8-6-14(7-9-16)15-10-12-17(30-3)13-11-15/h6-13,18-20,25H,5H2,1-4H3/t18-,19-,20-,24-/m1/s1
InChIKeyJMWAGBBOQSFEJQ-DBYOASNMSA-N
MW422.48 g/mol
LogP2.56
Rot. Bonds5

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

methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 24892543) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID24892543
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namemethyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-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(OC)cc4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C24H26N2O5/c1-5-26-21(27)18-19(22(26)28)24(2,23(29)31-4)25-20(18)16-8-6-14(7-9-16)15-10-12-17(30-3)13-11-15/h6-13,18-20,25H,5H2,1-4H3/t18-,19-,20-,24-/m1/s1
InChIKeyJMWAGBBOQSFEJQ-DBYOASNMSA-N
XLogP2.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.56
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)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-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)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-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)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 24892543) is methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-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)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-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)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-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(OC)cc4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is JMWAGBBOQSFEJQ-DBYOASNMSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-5-26-21(27)18-19(22(26)28)24(2,23(29)31-4)25-20(18)16-8-6-14(7-9-16)15-10-12-17(30-3)13-11-15/h6-13,18-20,25H,5H2,1-4H3/t18-,19-,20-,24-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 2.56, 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)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 24892543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).