(3aS,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C26H27NO2 — CID 6593595

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

(3aS,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6593595) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (3aS,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 6593595
• Molecular Formula: C26H27NO2
• Molecular Weight: 385.51 g/mol
• Exact Mass: 385.20
• IUPAC Name: (3aS,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1C1CCCCC1)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1
• InChI: InChI=1S/C26H27NO2/c28-25-23-21(18-10-4-1-5-11-18)16-17-22(19-12-6-2-7-13-19)24(23)26(29)27(25)20-14-8-3-9-15-20/h1-2,4-7,10-13,16-17,20-24H,3,8-9,14-15H2/t21-,22-,23-,24+/m1/s1
• InChIKey: LIEUJQSFQRGXRZ-YCAMKHIRSA-N
• XLogP: 5.06
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.51
LogP ≤ 5	5.06
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,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6593595) is (3aS,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

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

The canonical SMILES for (3aS,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1C1CCCCC1)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1.

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

The InChIKey is LIEUJQSFQRGXRZ-YCAMKHIRSA-N. The full InChI is InChI=1S/C26H27NO2/c28-25-23-21(18-10-4-1-5-11-18)16-17-22(19-12-6-2-7-13-19)24(23)26(29)27(25)20-14-8-3-9-15-20/h1-2,4-7,10-13,16-17,20-24H,3,8-9,14-15H2/t21-,22-,23-,24+/m1/s1.

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

(3aS,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 385.51 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6593595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).