ethyl (1S,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C28H33N3O6 — CID 25322040

About ethyl (1S,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl (1S,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 25322040) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl (1S,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 25322040
• Molecular Formula: C28H33N3O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: ethyl (1S,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21
• InChI: InChI=1S/C28H33N3O6/c1-5-13-28(27(34)35-6-2)23-22(24(29-28)17-7-9-18(10-8-17)30(3)4)25(32)31(26(23)33)19-11-12-20-21(16-19)37-15-14-36-20/h7-12,16,22-24,29H,5-6,13-15H2,1-4H3/t22-,23+,24+,28-/m0/s1
• InChIKey: SIDNEXDYTQIFQG-KVOKEACQSA-N
• XLogP: 3.08
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of ethyl (1S,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 25322040) is ethyl (1S,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

What is the SMILES notation for ethyl (1S,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The canonical SMILES for ethyl (1S,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21.

What is the InChIKey of ethyl (1S,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The InChIKey is SIDNEXDYTQIFQG-KVOKEACQSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-5-13-28(27(34)35-6-2)23-22(24(29-28)17-7-9-18(10-8-17)30(3)4)25(32)31(26(23)33)19-11-12-20-21(16-19)37-15-14-36-20/h7-12,16,22-24,29H,5-6,13-15H2,1-4H3/t22-,23+,24+,28-/m0/s1.

What are the key properties of ethyl (1S,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

ethyl (1S,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 25322040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).