(3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C28H25NO2 — CID 6550139

About (3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6550139) has the molecular formula C28H25NO2 and a molecular weight of 407.51 g/mol. Its IUPAC name is (3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 6550139
• Molecular Formula: C28H25NO2
• Molecular Weight: 407.51 g/mol
• Exact Mass: 407.19
• IUPAC Name: (3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H](c2ccccc2)C=C[C@@H]3c2ccccc2)c1C
• InChI: InChI=1S/C28H25NO2/c1-18-10-9-15-24(19(18)2)29-27(30)25-22(20-11-5-3-6-12-20)16-17-23(26(25)28(29)31)21-13-7-4-8-14-21/h3-17,22-23,25-26H,1-2H3/t22-,23+,25-,26-/m0/s1
• InChIKey: KELPOJPJNQMGFZ-AYEHBTSNSA-N
• XLogP: 5.55
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.51
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6550139) is (3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H](c2ccccc2)C=C[C@@H]3c2ccccc2)c1C.

What is the InChIKey of (3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is KELPOJPJNQMGFZ-AYEHBTSNSA-N. The full InChI is InChI=1S/C28H25NO2/c1-18-10-9-15-24(19(18)2)29-27(30)25-22(20-11-5-3-6-12-20)16-17-23(26(25)28(29)31)21-13-7-4-8-14-21/h3-17,22-23,25-26H,1-2H3/t22-,23+,25-,26-/m0/s1.

What are the key properties of (3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 407.51 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6550139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).