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

C23H20N6O4 — CID 95052767

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

(3aS,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 95052767) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is (3aS,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 95052767
• Molecular Formula: C23H20N6O4
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.15
• IUPAC Name: (3aS,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc6c(c5)CCC6)C(=O)[C@H]43)n2)cc1
• InChI: InChI=1S/C23H20N6O4/c1-32-17-9-6-14(7-10-17)21-24-18(33-26-21)12-28-20-19(25-27-28)22(30)29(23(20)31)16-8-5-13-3-2-4-15(13)11-16/h5-11,19-20H,2-4,12H2,1H3/t19-,20+/m1/s1
• InChIKey: QBLOEYHQAHFZGV-UXHICEINSA-N
• XLogP: 2.73
• TPSA: 113.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aS,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 95052767) is (3aS,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc6c(c5)CCC6)C(=O)[C@H]43)n2)cc1.

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

The InChIKey is QBLOEYHQAHFZGV-UXHICEINSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-32-17-9-6-14(7-10-17)21-24-18(33-26-21)12-28-20-19(25-27-28)22(30)29(23(20)31)16-8-5-13-3-2-4-15(13)11-16/h5-11,19-20H,2-4,12H2,1H3/t19-,20+/m1/s1.

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

(3aS,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 444.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 95052767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).