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

C22H23N5O5 — CID 41171385

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

2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 41171385) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 41171385
• Molecular Formula: C22H23N5O5
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.17
• IUPAC Name: 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC
• InChI: InChI=1S/C22H23N5O5/c1-12-5-6-14(9-13(12)2)23-18(28)11-26-20-19(24-25-26)21(29)27(22(20)30)15-7-8-16(31-3)17(10-15)32-4/h5-10,19-20H,11H2,1-4H3,(H,23,28)/t19-,20+/m1/s1
• InChIKey: MZQVZGABVXUJDT-UXHICEINSA-N
• XLogP: 2.25
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide (CID 41171385) is 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide is COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC.

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

The InChIKey is MZQVZGABVXUJDT-UXHICEINSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-12-5-6-14(9-13(12)2)23-18(28)11-26-20-19(24-25-26)21(29)27(22(20)30)15-7-8-16(31-3)17(10-15)32-4/h5-10,19-20H,11H2,1-4H3,(H,23,28)/t19-,20+/m1/s1.

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

2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 437.46 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 41171385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).