(3aR,6aS)-5-(3,4-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C21H22N4O5 — CID 98208336

About (3aR,6aS)-5-(3,4-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aS)-5-(3,4-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98208336) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is (3aR,6aS)-5-(3,4-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-5-(3,4-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98208336
• Molecular Formula: C21H22N4O5
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.16
• IUPAC Name: (3aR,6aS)-5-(3,4-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc(CCN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(OC)c4)C(=O)[C@@H]32)cc1
• InChI: InChI=1S/C21H22N4O5/c1-28-15-7-4-13(5-8-15)10-11-24-19-18(22-23-24)20(26)25(21(19)27)14-6-9-16(29-2)17(12-14)30-3/h4-9,12,18-19H,10-11H2,1-3H3/t18-,19+/m0/s1
• InChIKey: FGVNCGQDGOWTCJ-RBUKOAKNSA-N
• XLogP: 2.25
• TPSA: 93.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
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 (3aR,6aS)-5-(3,4-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aS)-5-(3,4-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98208336) is (3aR,6aS)-5-(3,4-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aR,6aS)-5-(3,4-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aS)-5-(3,4-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(CCN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(OC)c4)C(=O)[C@@H]32)cc1.

What is the InChIKey of (3aR,6aS)-5-(3,4-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is FGVNCGQDGOWTCJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-28-15-7-4-13(5-8-15)10-11-24-19-18(22-23-24)20(26)25(21(19)27)14-6-9-16(29-2)17(12-14)30-3/h4-9,12,18-19H,10-11H2,1-3H3/t18-,19+/m0/s1.

What are the key properties of (3aR,6aS)-5-(3,4-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aR,6aS)-5-(3,4-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 410.43 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-5-(3,4-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98208336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).