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

C41H34Cl2IN3O7 — CID 6655530

About (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6655530) has the molecular formula C41H34Cl2IN3O7 and a molecular weight of 878.55 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-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,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6655530
• Molecular Formula: C41H34Cl2IN3O7
• Molecular Weight: 878.55 g/mol
• Exact Mass: 877.08
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-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(I)cc5)C(=O)[C@@H]42)[C@@H]3c2ccc(OCCO)cc2)cc1
• InChI: InChI=1S/C41H34Cl2IN3O7/c1-53-27-13-4-23(5-14-27)41-32(38(50)47(40(41)52)45-34-17-6-24(42)20-33(34)43)21-31-29(36(41)22-2-11-28(12-3-22)54-19-18-48)15-16-30-35(31)39(51)46(37(30)49)26-9-7-25(44)8-10-26/h2-15,17,20,30-32,35-36,45,48H,16,18-19,21H2,1H3/t30-,31+,32-,35-,36-,41+/m0/s1
• InChIKey: MTYRALHHEYSDGW-ZKGNBAOVSA-N
• XLogP: 7.17
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.55
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-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,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6655530) is (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-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,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-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,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-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(I)cc5)C(=O)[C@@H]42)[C@@H]3c2ccc(OCCO)cc2)cc1.

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

The InChIKey is MTYRALHHEYSDGW-ZKGNBAOVSA-N. The full InChI is InChI=1S/C41H34Cl2IN3O7/c1-53-27-13-4-23(5-14-27)41-32(38(50)47(40(41)52)45-34-17-6-24(42)20-33(34)43)21-31-29(36(41)22-2-11-28(12-3-22)54-19-18-48)15-16-30-35(31)39(51)46(37(30)49)26-9-7-25(44)8-10-26/h2-15,17,20,30-32,35-36,45,48H,16,18-19,21H2,1H3/t30-,31+,32-,35-,36-,41+/m0/s1.

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

(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-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 878.55 g/mol, XLogP of 7.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-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 6655530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).