2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide

C22H23N5O4 — CID 98208054

About 2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide

2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 98208054) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 98208054
• Molecular Formula: C22H23N5O4
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.18
• IUPAC Name: 2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@H]32)cc1
• InChI: InChI=1S/C22H23N5O4/c1-13(2)14-4-8-16(9-5-14)27-21(29)19-20(22(27)30)26(25-24-19)12-18(28)23-15-6-10-17(31-3)11-7-15/h4-11,13,19-20H,12H2,1-3H3,(H,23,28)/t19-,20-/m0/s1
• InChIKey: XPAZJUQUPZABIZ-PMACEKPBSA-N
• XLogP: 2.75
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.46
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
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 2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide (CID 98208054) is 2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@H]32)cc1.

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

The InChIKey is XPAZJUQUPZABIZ-PMACEKPBSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-13(2)14-4-8-16(9-5-14)27-21(29)19-20(22(27)30)26(25-24-19)12-18(28)23-15-6-10-17(31-3)11-7-15/h4-11,13,19-20H,12H2,1-3H3,(H,23,28)/t19-,20-/m0/s1.

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

2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 421.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 98208054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).