(3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C27H25NO2 — CID 124767257

About (3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 124767257) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 124767257
• Molecular Formula: C27H25NO2
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.19
• IUPAC Name: (3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H](c1ccccc1)CC[C@H]2c1ccccc1
• InChI: InChI=1S/C27H25NO2/c1-18-10-8-9-15-23(18)28-26(29)24-21(19-11-4-2-5-12-19)16-17-22(25(24)27(28)30)20-13-6-3-7-14-20/h2-15,21-22,24-25H,16-17H2,1H3/t21-,22-,24+,25+/m0/s1
• InChIKey: DFUVYUIOKPEVNC-ZCAIMPEWSA-N
• XLogP: 5.46
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The IUPAC name of (3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 124767257) is (3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

What is the SMILES notation for (3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The canonical SMILES for (3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H](c1ccccc1)CC[C@H]2c1ccccc1.

What is the InChIKey of (3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The InChIKey is DFUVYUIOKPEVNC-ZCAIMPEWSA-N. The full InChI is InChI=1S/C27H25NO2/c1-18-10-8-9-15-23(18)28-26(29)24-21(19-11-4-2-5-12-19)16-17-22(25(24)27(28)30)20-13-6-3-7-14-20/h2-15,21-22,24-25H,16-17H2,1H3/t21-,22-,24+,25+/m0/s1.

What are the key properties of (3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

(3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 395.50 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 124767257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).