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

C38H36IN3O7 — CID 4102284

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

6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4102284) has the molecular formula C38H36IN3O7 and a molecular weight of 773.62 g/mol. Its IUPAC name is 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4102284
• Molecular Formula: C38H36IN3O7
• Molecular Weight: 773.62 g/mol
• Exact Mass: 773.16
• IUPAC Name: 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)cc(I)c1O
• InChI: InChI=1S/C38H36IN3O7/c1-38-28(35(45)42(37(38)47)23-6-4-3-5-7-23)20-27-25(32(38)21-18-29(39)33(43)30(19-21)48-2)12-13-26-31(27)36(46)41(34(26)44)24-10-8-22(9-11-24)40-14-16-49-17-15-40/h3-12,18-19,26-28,31-32,43H,13-17,20H2,1-2H3
• InChIKey: YQTYHRRIUDUPFG-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4102284) is 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-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 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)cc(I)c1O.

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

The InChIKey is YQTYHRRIUDUPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36IN3O7/c1-38-28(35(45)42(37(38)47)23-6-4-3-5-7-23)20-27-25(32(38)21-18-29(39)33(43)30(19-21)48-2)12-13-26-31(27)36(46)41(34(26)44)24-10-8-22(9-11-24)40-14-16-49-17-15-40/h3-12,18-19,26-28,31-32,43H,13-17,20H2,1-2H3.

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

6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-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 773.62 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-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 4102284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).