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

C27H25NO3 — CID 124775903

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

(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 124775903) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 124775903
• Molecular Formula: C27H25NO3
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.18
• IUPAC Name: (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H](c2ccccc2)CC[C@H]3c2ccccc2)cc1
• InChI: InChI=1S/C27H25NO3/c1-31-21-14-12-20(13-15-21)28-26(29)24-22(18-8-4-2-5-9-18)16-17-23(25(24)27(28)30)19-10-6-3-7-11-19/h2-15,22-25H,16-17H2,1H3/t22-,23-,24+,25+/m0/s1
• InChIKey: QLBWEDTZLSUCNV-CXSMSNRLSA-N
• XLogP: 5.16
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The IUPAC name of (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 124775903) is (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

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

The canonical SMILES for (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H](c2ccccc2)CC[C@H]3c2ccccc2)cc1.

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

The InChIKey is QLBWEDTZLSUCNV-CXSMSNRLSA-N. The full InChI is InChI=1S/C27H25NO3/c1-31-21-14-12-20(13-15-21)28-26(29)24-22(18-8-4-2-5-9-18)16-17-23(25(24)27(28)30)19-10-6-3-7-11-19/h2-15,22-25H,16-17H2,1H3/t22-,23-,24+,25+/m0/s1.

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

(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 411.50 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 124775903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).