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

C22H18N6O5 — CID 98188480

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

(3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98188480) has the molecular formula C22H18N6O5 and a molecular weight of 446.42 g/mol. Its IUPAC name is (3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98188480
• Molecular Formula: C22H18N6O5
• Molecular Weight: 446.42 g/mol
• Exact Mass: 446.13
• IUPAC Name: (3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@@H]3C2=O)cc1C
• InChI: InChI=1S/C22H18N6O5/c1-11-3-5-14(7-12(11)2)28-21(29)18-19(22(28)30)27(26-24-18)9-17-23-20(25-33-17)13-4-6-15-16(8-13)32-10-31-15/h3-8,18-19H,9-10H2,1-2H3/t18-,19-/m0/s1
• InChIKey: YWTYAKGXNIBBRR-OALUTQOASA-N
• XLogP: 2.58
• TPSA: 122.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.42
LogP ≤ 5	2.58
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 (3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98188480) is (3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@@H]3C2=O)cc1C.

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

The InChIKey is YWTYAKGXNIBBRR-OALUTQOASA-N. The full InChI is InChI=1S/C22H18N6O5/c1-11-3-5-14(7-12(11)2)28-21(29)18-19(22(28)30)27(26-24-18)9-17-23-20(25-33-17)13-4-6-15-16(8-13)32-10-31-15/h3-8,18-19H,9-10H2,1-2H3/t18-,19-/m0/s1.

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

(3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 446.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98188480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).