(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H36IN3O6 — CID 6651388

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6651388) has the molecular formula C41H36IN3O6 and a molecular weight of 793.66 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6651388
• Molecular Formula: C41H36IN3O6
• Molecular Weight: 793.66 g/mol
• Exact Mass: 793.16
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(I)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]23c2ccccc2)c1O
• InChI: InChI=1S/C41H36IN3O6/c1-3-51-33-11-7-10-30(36(33)46)35-28-20-21-29-34(39(49)44(37(29)47)27-18-14-25(42)15-19-27)31(28)22-32-38(48)45(43-26-16-12-23(2)13-17-26)40(50)41(32,35)24-8-5-4-6-9-24/h4-20,29,31-32,34-35,43,46H,3,21-22H2,1-2H3/t29-,31+,32-,34-,35+,41+/m0/s1
• InChIKey: DLQPBJUWMQYURD-ICPDFOAGSA-N
• XLogP: 6.89
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.66
LogP ≤ 5	6.89
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 (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6651388) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-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 (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(I)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]23c2ccccc2)c1O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is DLQPBJUWMQYURD-ICPDFOAGSA-N. The full InChI is InChI=1S/C41H36IN3O6/c1-3-51-33-11-7-10-30(36(33)46)35-28-20-21-29-34(39(49)44(37(29)47)27-18-14-25(42)15-19-27)31(28)22-32-38(48)45(43-26-16-12-23(2)13-17-26)40(50)41(32,35)24-8-5-4-6-9-24/h4-20,29,31-32,34-35,43,46H,3,21-22H2,1-2H3/t29-,31+,32-,34-,35+,41+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-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 793.66 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-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 6651388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).