(3aR,6aS)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C25H25N5O3 — CID 98176027

About (3aR,6aS)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aS)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98176027) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is (3aR,6aS)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98176027
• Molecular Formula: C25H25N5O3
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.20
• IUPAC Name: (3aR,6aS)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccc(-c2nc(CN3N=N[C@@H]4C(=O)N(c5ccc(C(C)C)cc5)C(=O)[C@@H]43)c(C)o2)cc1
• InChI: InChI=1S/C25H25N5O3/c1-14(2)17-9-11-19(12-10-17)30-24(31)21-22(25(30)32)29(28-27-21)13-20-16(4)33-23(26-20)18-7-5-15(3)6-8-18/h5-12,14,21-22H,13H2,1-4H3/t21-,22+/m0/s1
• InChIKey: HRFUSUUIXDJYED-FCHUYYIVSA-N
• XLogP: 4.58
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aR,6aS)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98176027) is (3aR,6aS)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aR,6aS)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aS)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(-c2nc(CN3N=N[C@@H]4C(=O)N(c5ccc(C(C)C)cc5)C(=O)[C@@H]43)c(C)o2)cc1.

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

The InChIKey is HRFUSUUIXDJYED-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-14(2)17-9-11-19(12-10-17)30-24(31)21-22(25(30)32)29(28-27-21)13-20-16(4)33-23(26-20)18-7-5-15(3)6-8-18/h5-12,14,21-22H,13H2,1-4H3/t21-,22+/m0/s1.

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

(3aR,6aS)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 443.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98176027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).