6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide

C35H32N4O7 — CID 3428632

About 6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide

6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 3428632) has the molecular formula C35H32N4O7 and a molecular weight of 620.66 g/mol. Its IUPAC name is 6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: 6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
• PubChem CID: 3428632
• Molecular Formula: C35H32N4O7
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.23
• IUPAC Name: 6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
• SMILES: COc1cccc(O)c1C1C2=CCC3C(=O)N(C(N)=O)C(=O)C3C2CC2C(=O)N(Nc3ccc(C)cc3)C(=O)C21c1ccccc1
• InChI: InChI=1S/C35H32N4O7/c1-18-11-13-20(14-12-18)37-39-31(42)24-17-23-21(15-16-22-27(23)32(43)38(30(22)41)34(36)45)29(28-25(40)9-6-10-26(28)46-2)35(24,33(39)44)19-7-4-3-5-8-19/h3-15,22-24,27,29,37,40H,16-17H2,1-2H3,(H2,36,45)
• InChIKey: BDSAACGIOKERDF-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 159.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

The IUPAC name of 6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (CID 3428632) is 6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

What is the SMILES notation for 6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

The canonical SMILES for 6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is COc1cccc(O)c1C1C2=CCC3C(=O)N(C(N)=O)C(=O)C3C2CC2C(=O)N(Nc3ccc(C)cc3)C(=O)C21c1ccccc1.

What is the InChIKey of 6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

The InChIKey is BDSAACGIOKERDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O7/c1-18-11-13-20(14-12-18)37-39-31(42)24-17-23-21(15-16-22-27(23)32(43)38(30(22)41)34(36)45)29(28-25(40)9-6-10-26(28)46-2)35(24,33(39)44)19-7-4-3-5-8-19/h3-15,22-24,27,29,37,40H,16-17H2,1-2H3,(H2,36,45).

What are the key properties of 6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 620.66 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 3428632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).