(3aS,6aR)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C23H22N6O6 — CID 94199240

About (3aS,6aR)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aR)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 94199240) has the molecular formula C23H22N6O6 and a molecular weight of 478.47 g/mol. Its IUPAC name is (3aS,6aR)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 94199240
• Molecular Formula: C23H22N6O6
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.16
• IUPAC Name: (3aS,6aR)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5cccc(OC)c5)C(=O)[C@H]43)n2)cc1OC
• InChI: InChI=1S/C23H22N6O6/c1-4-34-16-9-8-13(10-17(16)33-3)21-24-18(35-26-21)12-28-20-19(25-27-28)22(30)29(23(20)31)14-6-5-7-15(11-14)32-2/h5-11,19-20H,4,12H2,1-3H3/t19-,20+/m1/s1
• InChIKey: GHLXTXXRPZADAO-UXHICEINSA-N
• XLogP: 2.65
• TPSA: 131.95 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aR)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 94199240) is (3aS,6aR)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aS,6aR)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aS,6aR)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5cccc(OC)c5)C(=O)[C@H]43)n2)cc1OC.

What is the InChIKey of (3aS,6aR)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is GHLXTXXRPZADAO-UXHICEINSA-N. The full InChI is InChI=1S/C23H22N6O6/c1-4-34-16-9-8-13(10-17(16)33-3)21-24-18(35-26-21)12-28-20-19(25-27-28)22(30)29(23(20)31)14-6-5-7-15(11-14)32-2/h5-11,19-20H,4,12H2,1-3H3/t19-,20+/m1/s1.

What are the key properties of (3aS,6aR)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aS,6aR)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 478.47 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 94199240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).