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

C21H14N6O7 — CID 94198979

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

(3aR,6aR)-5-(1,3-benzodioxol-5-yl)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 94198979) has the molecular formula C21H14N6O7 and a molecular weight of 462.38 g/mol. Its IUPAC name is (3aR,6aR)-5-(1,3-benzodioxol-5-yl)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-5-(1,3-benzodioxol-5-yl)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 94198979
• Molecular Formula: C21H14N6O7
• Molecular Weight: 462.38 g/mol
• Exact Mass: 462.09
• IUPAC Name: (3aR,6aR)-5-(1,3-benzodioxol-5-yl)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@H]2C(=O)N1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H14N6O7/c28-20-17-18(21(29)27(20)11-2-4-13-15(6-11)33-9-31-13)26(25-23-17)7-16-22-19(24-34-16)10-1-3-12-14(5-10)32-8-30-12/h1-6,17-18H,7-9H2/t17-,18-/m1/s1
• InChIKey: VXYALICJXDDGIB-QZTJIDSGSA-N
• XLogP: 1.69
• TPSA: 141.18 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.38
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aR,6aR)-5-(1,3-benzodioxol-5-yl)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 94198979) is (3aR,6aR)-5-(1,3-benzodioxol-5-yl)-3-[[3-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aR)-5-(1,3-benzodioxol-5-yl)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@H]2C(=O)N1c1ccc2c(c1)OCO2.

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

The InChIKey is VXYALICJXDDGIB-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H14N6O7/c28-20-17-18(21(29)27(20)11-2-4-13-15(6-11)33-9-31-13)26(25-23-17)7-16-22-19(24-34-16)10-1-3-12-14(5-10)32-8-30-12/h1-6,17-18H,7-9H2/t17-,18-/m1/s1.

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

(3aR,6aR)-5-(1,3-benzodioxol-5-yl)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 462.38 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-(1,3-benzodioxol-5-yl)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 94198979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).