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

C24H24N6O6 — CID 30849971

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

(3aS,6aR)-5-(3,5-dimethoxyphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 30849971) has the molecular formula C24H24N6O6 and a molecular weight of 492.49 g/mol. Its IUPAC name is (3aS,6aR)-5-(3,5-dimethoxyphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-5-(3,5-dimethoxyphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 30849971
• Molecular Formula: C24H24N6O6
• Molecular Weight: 492.49 g/mol
• Exact Mass: 492.18
• IUPAC Name: (3aS,6aR)-5-(3,5-dimethoxyphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1cc(OC)cc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc(OC(C)C)cc4)no3)C2=O)c1
• InChI: InChI=1S/C24H24N6O6/c1-13(2)35-16-7-5-14(6-8-16)22-25-19(36-27-22)12-29-21-20(26-28-29)23(31)30(24(21)32)15-9-17(33-3)11-18(10-15)34-4/h5-11,13,20-21H,12H2,1-4H3/t20-,21+/m1/s1
• InChIKey: PQSKPXSHRWDPBN-RTWAWAEBSA-N
• XLogP: 3.03
• TPSA: 131.95 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.49
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aS,6aR)-5-(3,5-dimethoxyphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 30849971) is (3aS,6aR)-5-(3,5-dimethoxyphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-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-(3,5-dimethoxyphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aS,6aR)-5-(3,5-dimethoxyphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1cc(OC)cc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc(OC(C)C)cc4)no3)C2=O)c1.

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

The InChIKey is PQSKPXSHRWDPBN-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H24N6O6/c1-13(2)35-16-7-5-14(6-8-16)22-25-19(36-27-22)12-29-21-20(26-28-29)23(31)30(24(21)32)15-9-17(33-3)11-18(10-15)34-4/h5-11,13,20-21H,12H2,1-4H3/t20-,21+/m1/s1.

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

(3aS,6aR)-5-(3,5-dimethoxyphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 492.49 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-(3,5-dimethoxyphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 30849971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).