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

C23H20N6O3 — CID 51630608

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

(3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 51630608) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 51630608
• Molecular Formula: C23H20N6O3
• Molecular Weight: 428.45 g/mol
• Exact Mass: 428.16
• IUPAC Name: (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccccc1-c1noc(CN2N=N[C@H]3C(=O)N(c4ccc5c(c4)CCC5)C(=O)[C@@H]32)n1
• InChI: InChI=1S/C23H20N6O3/c1-13-5-2-3-8-17(13)21-24-18(32-26-21)12-28-20-19(25-27-28)22(30)29(23(20)31)16-10-9-14-6-4-7-15(14)11-16/h2-3,5,8-11,19-20H,4,6-7,12H2,1H3/t19-,20-/m1/s1
• InChIKey: XFNLXMUMQSKUNG-WOJBJXKFSA-N
• XLogP: 3.03
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.45
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 51630608) is (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccccc1-c1noc(CN2N=N[C@H]3C(=O)N(c4ccc5c(c4)CCC5)C(=O)[C@@H]32)n1.

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

The InChIKey is XFNLXMUMQSKUNG-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H20N6O3/c1-13-5-2-3-8-17(13)21-24-18(32-26-21)12-28-20-19(25-27-28)22(30)29(23(20)31)16-10-9-14-6-4-7-15(14)11-16/h2-3,5,8-11,19-20H,4,6-7,12H2,1H3/t19-,20-/m1/s1.

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

(3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 428.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 51630608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).