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

C52H42Cl2N4O7 — CID 6654707

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6654707) has the molecular formula C52H42Cl2N4O7 and a molecular weight of 905.84 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6654707
• Molecular Formula: C52H42Cl2N4O7
• Molecular Weight: 905.84 g/mol
• Exact Mass: 904.24
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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]3c2ccc(OCc3ccccc3)cc2O)cc1
• InChI: InChI=1S/C52H42Cl2N4O7/c1-64-36-19-12-31(13-20-36)52-42(49(61)58(51(52)63)56-44-25-14-32(53)26-43(44)54)28-41-38(47(52)39-22-21-37(27-45(39)59)65-29-30-8-4-2-5-9-30)23-24-40-46(41)50(62)57(48(40)60)35-17-15-34(16-18-35)55-33-10-6-3-7-11-33/h2-23,25-27,40-42,46-47,55-56,59H,24,28-29H2,1H3/t40-,41+,42-,46-,47+,52+/m0/s1
• InChIKey: XMHUSFHHSYJGON-NDSKBRCFSA-N
• XLogP: 10.22
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.84
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	3
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-anilinophenyl)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6654707) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-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]3c2ccc(OCc3ccccc3)cc2O)cc1.

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

The InChIKey is XMHUSFHHSYJGON-NDSKBRCFSA-N. The full InChI is InChI=1S/C52H42Cl2N4O7/c1-64-36-19-12-31(13-20-36)52-42(49(61)58(51(52)63)56-44-25-14-32(53)26-43(44)54)28-41-38(47(52)39-22-21-37(27-45(39)59)65-29-30-8-4-2-5-9-30)23-24-40-46(41)50(62)57(48(40)60)35-17-15-34(16-18-35)55-33-10-6-3-7-11-33/h2-23,25-27,40-42,46-47,55-56,59H,24,28-29H2,1H3/t40-,41+,42-,46-,47+,52+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-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 905.84 g/mol, XLogP of 10.22, 11 rotatable bonds, 3 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-anilinophenyl)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 6654707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).