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

C35H30Cl2N4O8 — CID 6655051

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

(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 6655051) has the molecular formula C35H30Cl2N4O8 and a molecular weight of 705.55 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
• PubChem CID: 6655051
• Molecular Formula: C35H30Cl2N4O8
• Molecular Weight: 705.55 g/mol
• Exact Mass: 704.14
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
• SMILES: COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(C(N)=O)C(=O)[C@@H]42)[C@@H]3c2ccc(O)cc2OC)cc1
• InChI: InChI=1S/C35H30Cl2N4O8/c1-48-19-7-3-16(4-8-19)35-24(31(44)41(33(35)46)39-26-12-5-17(36)13-25(26)37)15-23-20(29(35)21-9-6-18(42)14-27(21)49-2)10-11-22-28(23)32(45)40(30(22)43)34(38)47/h3-10,12-14,22-24,28-29,39,42H,11,15H2,1-2H3,(H2,38,47)/t22-,23+,24-,28-,29+,35+/m0/s1
• InChIKey: KPRXEHTXYQTSOS-JOCWUXPISA-N
• XLogP: 4.78
• TPSA: 168.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.55
LogP ≤ 5	4.78
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)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (CID 6655051) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(C(N)=O)C(=O)[C@@H]42)[C@@H]3c2ccc(O)cc2OC)cc1.

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

The InChIKey is KPRXEHTXYQTSOS-JOCWUXPISA-N. The full InChI is InChI=1S/C35H30Cl2N4O8/c1-48-19-7-3-16(4-8-19)35-24(31(44)41(33(35)46)39-26-12-5-17(36)13-25(26)37)15-23-20(29(35)21-9-6-18(42)14-27(21)49-2)10-11-22-28(23)32(45)40(30(22)43)34(38)47/h3-10,12-14,22-24,28-29,39,42H,11,15H2,1-2H3,(H2,38,47)/t22-,23+,24-,28-,29+,35+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 705.55 g/mol, XLogP of 4.78, 6 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)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 6655051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).