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

C38H32N2O5 — CID 4171634

About 2-benzyl-6-(4-hydroxynaphthalen-1-yl)-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-(4-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4171634) has the molecular formula C38H32N2O5 and a molecular weight of 596.68 g/mol. Its IUPAC name is 2-benzyl-6-(4-hydroxynaphthalen-1-yl)-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-(4-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4171634
• Molecular Formula: C38H32N2O5
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.23
• IUPAC Name: 2-benzyl-6-(4-hydroxynaphthalen-1-yl)-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)C2c1ccc(O)c2ccccc12
• InChI: InChI=1S/C38H32N2O5/c1-38-30(35(43)40(37(38)45)23-12-6-3-7-13-23)20-29-27(33(38)26-18-19-31(41)25-15-9-8-14-24(25)26)16-17-28-32(29)36(44)39(34(28)42)21-22-10-4-2-5-11-22/h2-16,18-19,28-30,32-33,41H,17,20-21H2,1H3
• InChIKey: HNZCXBBYRLDFTP-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	5.98
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-(4-hydroxynaphthalen-1-yl)-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-(4-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4171634) is 2-benzyl-6-(4-hydroxynaphthalen-1-yl)-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-(4-hydroxynaphthalen-1-yl)-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-(4-hydroxynaphthalen-1-yl)-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)C2c1ccc(O)c2ccccc12.

What is the InChIKey of 2-benzyl-6-(4-hydroxynaphthalen-1-yl)-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 HNZCXBBYRLDFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O5/c1-38-30(35(43)40(37(38)45)23-12-6-3-7-13-23)20-29-27(33(38)26-18-19-31(41)25-15-9-8-14-24(25)26)16-17-28-32(29)36(44)39(34(28)42)21-22-10-4-2-5-11-22/h2-16,18-19,28-30,32-33,41H,17,20-21H2,1H3.

What are the key properties of 2-benzyl-6-(4-hydroxynaphthalen-1-yl)-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-(4-hydroxynaphthalen-1-yl)-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 596.68 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6-(4-hydroxynaphthalen-1-yl)-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 4171634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).