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

C37H36IN3O6 — CID 4597767

About 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-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)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4597767) has the molecular formula C37H36IN3O6 and a molecular weight of 745.61 g/mol. Its IUPAC name is 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-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)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4597767
• Molecular Formula: C37H36IN3O6
• Molecular Weight: 745.61 g/mol
• Exact Mass: 745.16
• IUPAC Name: 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(C)cc5)C(=O)C4(c4ccccc4)C3c3cc(I)c(O)c(OC)c3)C2C1=O
• InChI: InChI=1S/C37H36IN3O6/c1-4-16-40-33(43)25-15-14-24-26(30(25)35(40)45)19-27-34(44)41(39-23-12-10-20(2)11-13-23)36(46)37(27,22-8-6-5-7-9-22)31(24)21-17-28(38)32(42)29(18-21)47-3/h5-14,17-18,25-27,30-31,39,42H,4,15-16,19H2,1-3H3
• InChIKey: DKUBAZKPNUYLDW-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.61
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-8-(4-methylanilino)-6a-phenyl-2-propyl-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)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4597767) is 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-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)-8-(4-methylanilino)-6a-phenyl-2-propyl-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)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(C)cc5)C(=O)C4(c4ccccc4)C3c3cc(I)c(O)c(OC)c3)C2C1=O.

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

The InChIKey is DKUBAZKPNUYLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36IN3O6/c1-4-16-40-33(43)25-15-14-24-26(30(25)35(40)45)19-27-34(44)41(39-23-12-10-20(2)11-13-23)36(46)37(27,22-8-6-5-7-9-22)31(24)21-17-28(38)32(42)29(18-21)47-3/h5-14,17-18,25-27,30-31,39,42H,4,15-16,19H2,1-3H3.

What are the key properties of 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-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)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 745.61 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4597767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).