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

C40H34N4O8 — CID 3536605

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

6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3536605) has the molecular formula C40H34N4O8 and a molecular weight of 698.73 g/mol. Its IUPAC name is 6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3536605
• Molecular Formula: C40H34N4O8
• Molecular Weight: 698.73 g/mol
• Exact Mass: 698.24
• IUPAC Name: 6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(O)c(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)c1
• InChI: InChI=1S/C40H34N4O8/c1-22-8-10-24(11-9-22)41-43-37(47)32-21-30-28(17-18-29-34(30)38(48)42(36(29)46)25-12-14-26(15-13-25)44(50)51)35(31-20-27(52-2)16-19-33(31)45)40(32,39(43)49)23-6-4-3-5-7-23/h3-17,19-20,29-30,32,34-35,41,45H,18,21H2,1-2H3
• InChIKey: ANWSEZHZMKJWSN-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 159.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.73
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3536605) is 6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-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 6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(O)c(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)c1.

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

The InChIKey is ANWSEZHZMKJWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4O8/c1-22-8-10-24(11-9-22)41-43-37(47)32-21-30-28(17-18-29-34(30)38(48)42(36(29)46)25-12-14-26(15-13-25)44(50)51)35(31-20-27(52-2)16-19-33(31)45)40(32,39(43)49)23-6-4-3-5-7-23/h3-17,19-20,29-30,32,34-35,41,45H,18,21H2,1-2H3.

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

6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 698.73 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3536605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).