(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H27BrCl2IN3O6 — CID 6646309

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6646309) has the molecular formula C34H27BrCl2IN3O6 and a molecular weight of 851.32 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6646309
• Molecular Formula: C34H27BrCl2IN3O6
• Molecular Weight: 851.32 g/mol
• Exact Mass: 848.95
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(CBr)C(=O)[C@@]23Cl)cc(I)c1O
• InChI: InChI=1S/C34H27BrCl2IN3O6/c1-47-25-14-17(13-24(38)28(25)42)27-21-11-12-22-26(23(21)15-33(36)31(45)40(16-35)32(46)34(27,33)37)30(44)41(29(22)43)20-9-7-19(8-10-20)39-18-5-3-2-4-6-18/h2-11,13-14,22-23,26-27,39,42H,12,15-16H2,1H3/t22-,23+,26-,27-,33+,34-/m0/s1
• InChIKey: YKUBYGRPHKWORU-JIESIERUSA-N
• XLogP: 6.66
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.32
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6646309) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[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-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(CBr)C(=O)[C@@]23Cl)cc(I)c1O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is YKUBYGRPHKWORU-JIESIERUSA-N. The full InChI is InChI=1S/C34H27BrCl2IN3O6/c1-47-25-14-17(13-24(38)28(25)42)27-21-11-12-22-26(23(21)15-33(36)31(45)40(16-35)32(46)34(27,33)37)30(44)41(29(22)43)20-9-7-19(8-10-20)39-18-5-3-2-4-6-18/h2-11,13-14,22-23,26-27,39,42H,12,15-16H2,1H3/t22-,23+,26-,27-,33+,34-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 851.32 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6646309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).