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

C43H37Cl2N3O8 — CID 6654320

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(3-ethoxy-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6654320) has the molecular formula C43H37Cl2N3O8 and a molecular weight of 794.69 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(3-ethoxy-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-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)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(3-ethoxy-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6654320
• Molecular Formula: C43H37Cl2N3O8
• Molecular Weight: 794.69 g/mol
• Exact Mass: 793.20
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(3-ethoxy-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-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(C(C)=O)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@]23c2ccc(OC)cc2)c1O
• InChI: InChI=1S/C43H37Cl2N3O8/c1-4-56-35-7-5-6-30(38(35)50)37-28-17-18-29-36(41(53)47(39(29)51)26-13-8-23(9-14-26)22(2)49)31(28)21-32-40(52)48(46-34-19-12-25(44)20-33(34)45)42(54)43(32,37)24-10-15-27(55-3)16-11-24/h5-17,19-20,29,31-32,36-37,46,50H,4,18,21H2,1-3H3/t29-,31+,32-,36-,37+,43+/m0/s1
• InChIKey: MUZAYUMQGGGIHZ-PDJCBHSSSA-N
• XLogP: 7.50
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.69
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(3-ethoxy-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-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)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(3-ethoxy-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6654320) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(3-ethoxy-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-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)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(3-ethoxy-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-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)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(3-ethoxy-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-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(C(C)=O)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@]23c2ccc(OC)cc2)c1O.

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

The InChIKey is MUZAYUMQGGGIHZ-PDJCBHSSSA-N. The full InChI is InChI=1S/C43H37Cl2N3O8/c1-4-56-35-7-5-6-30(38(35)50)37-28-17-18-29-36(41(53)47(39(29)51)26-13-8-23(9-14-26)22(2)49)31(28)21-32-40(52)48(46-34-19-12-25(44)20-33(34)45)42(54)43(32,37)24-10-15-27(55-3)16-11-24/h5-17,19-20,29,31-32,36-37,46,50H,4,18,21H2,1-3H3/t29-,31+,32-,36-,37+,43+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(3-ethoxy-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 794.69 g/mol, XLogP of 7.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(3-ethoxy-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6654320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).