2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H30N2O5 — CID 4150241

About 2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4150241) has the molecular formula C34H30N2O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4150241
• Molecular Formula: C34H30N2O5
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.22
• IUPAC Name: 2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(Cc4ccccc4)C(=O)C31)C2c1ccccc1O
• InChI: InChI=1S/C34H30N2O5/c1-34-26(31(39)36(33(34)41)21-12-6-3-7-13-21)18-25-22(29(34)23-14-8-9-15-27(23)37)16-17-24-28(25)32(40)35(30(24)38)19-20-10-4-2-5-11-20/h2-16,24-26,28-29,37H,17-19H2,1H3
• InChIKey: XHGDABLYWPCIQO-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4150241) is 2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(Cc4ccccc4)C(=O)C31)C2c1ccccc1O.

What is the InChIKey of 2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is XHGDABLYWPCIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O5/c1-34-26(31(39)36(33(34)41)21-12-6-3-7-13-21)18-25-22(29(34)23-14-8-9-15-27(23)37)16-17-24-28(25)32(40)35(30(24)38)19-20-10-4-2-5-11-20/h2-16,24-26,28-29,37H,17-19H2,1H3.

What are the key properties of 2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 546.62 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4150241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).