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

C45H36Cl2N4O6 — CID 6654783

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(3-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-anilinophenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6654783) has the molecular formula C45H36Cl2N4O6 and a molecular weight of 799.71 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(3-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-anilinophenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6654783
• Molecular Formula: C45H36Cl2N4O6
• Molecular Weight: 799.71 g/mol
• Exact Mass: 798.20
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]42)[C@@H]3c2cccc(O)c2)cc1
• InChI: InChI=1S/C45H36Cl2N4O6/c1-57-32-17-10-26(11-18-32)45-36(42(54)51(44(45)56)49-38-21-12-27(46)23-37(38)47)24-35-33(40(45)25-6-5-9-31(52)22-25)19-20-34-39(35)43(55)50(41(34)53)30-15-13-29(14-16-30)48-28-7-3-2-4-8-28/h2-19,21-23,34-36,39-40,48-49,52H,20,24H2,1H3/t34-,35+,36-,39-,40-,45+/m0/s1
• InChIKey: WYRYLACKJAFGLH-YOWPUFBSSA-N
• XLogP: 8.64
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.71
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-anilinophenyl)-8-(2,4-dichloroanilino)-6-(3-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-anilinophenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6654783) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(3-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-anilinophenyl)-8-(2,4-dichloroanilino)-6-(3-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-anilinophenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]42)[C@@H]3c2cccc(O)c2)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(3-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 WYRYLACKJAFGLH-YOWPUFBSSA-N. The full InChI is InChI=1S/C45H36Cl2N4O6/c1-57-32-17-10-26(11-18-32)45-36(42(54)51(44(45)56)49-38-21-12-27(46)23-37(38)47)24-35-33(40(45)25-6-5-9-31(52)22-25)19-20-34-39(35)43(55)50(41(34)53)30-15-13-29(14-16-30)48-28-7-3-2-4-8-28/h2-19,21-23,34-36,39-40,48-49,52H,20,24H2,1H3/t34-,35+,36-,39-,40-,45+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(3-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-anilinophenyl)-8-(2,4-dichloroanilino)-6-(3-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 799.71 g/mol, XLogP of 8.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(3-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 6654783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).