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

C25H24N6O5 — CID 98186061

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

(3aR,6aS)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98186061) has the molecular formula C25H24N6O5 and a molecular weight of 488.50 g/mol. Its IUPAC name is (3aR,6aS)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98186061
• Molecular Formula: C25H24N6O5
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.18
• IUPAC Name: (3aR,6aS)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc6c(c5)CCC6)C(=O)[C@@H]43)n2)cc1OC
• InChI: InChI=1S/C25H24N6O5/c1-3-35-18-10-8-16(12-19(18)34-2)23-26-20(36-28-23)13-30-22-21(27-29-30)24(32)31(25(22)33)17-9-7-14-5-4-6-15(14)11-17/h7-12,21-22H,3-6,13H2,1-2H3/t21-,22+/m0/s1
• InChIKey: YQTWGCMFIGPEKT-FCHUYYIVSA-N
• XLogP: 3.13
• TPSA: 122.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aR,6aS)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98186061) is (3aR,6aS)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aS)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc6c(c5)CCC6)C(=O)[C@@H]43)n2)cc1OC.

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

The InChIKey is YQTWGCMFIGPEKT-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H24N6O5/c1-3-35-18-10-8-16(12-19(18)34-2)23-26-20(36-28-23)13-30-22-21(27-29-30)24(32)31(25(22)33)17-9-7-14-5-4-6-15(14)11-17/h7-12,21-22H,3-6,13H2,1-2H3/t21-,22+/m0/s1.

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

(3aR,6aS)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 488.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98186061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).