2-[(3aS,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide

C22H23N5O3 — CID 7385852

About 2-[(3aS,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[(3aS,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 7385852) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide
• PubChem CID: 7385852
• Molecular Formula: C22H23N5O3
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.18
• IUPAC Name: 2-[(3aS,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide
• SMILES: Cc1ccc(CNC(=O)CN2N=N[C@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@H]32)cc1
• InChI: InChI=1S/C22H23N5O3/c1-13-4-6-16(7-5-13)11-23-18(28)12-26-20-19(24-25-26)21(29)27(22(20)30)17-9-14(2)8-15(3)10-17/h4-10,19-20H,11-12H2,1-3H3,(H,23,28)/t19-,20+/m1/s1
• InChIKey: ZAEVOYHFMFTLEO-UXHICEINSA-N
• XLogP: 2.22
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide?

The IUPAC name of 2-[(3aS,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 7385852) is 2-[(3aS,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[(3aS,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide?

The canonical SMILES for 2-[(3aS,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN2N=N[C@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@H]32)cc1.

What is the InChIKey of 2-[(3aS,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide?

The InChIKey is ZAEVOYHFMFTLEO-UXHICEINSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-13-4-6-16(7-5-13)11-23-18(28)12-26-20-19(24-25-26)21(29)27(22(20)30)17-9-14(2)8-15(3)10-17/h4-10,19-20H,11-12H2,1-3H3,(H,23,28)/t19-,20+/m1/s1.

What are the key properties of 2-[(3aS,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide?

2-[(3aS,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 405.46 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 7385852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).