(3aS,6S,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H34Br2ClN3O6 — CID 6653437

About (3aS,6S,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6653437) has the molecular formula C41H34Br2ClN3O6 and a molecular weight of 860.00 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-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)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6653437
• Molecular Formula: C41H34Br2ClN3O6
• Molecular Weight: 860.00 g/mol
• Exact Mass: 857.05
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]23c2ccccc2)c(Br)c(Br)c1O
• InChI: InChI=1S/C41H34Br2ClN3O6/c1-20-9-12-23(13-10-20)45-47-38(50)29-18-27-25(15-16-26-32(27)39(51)46(37(26)49)24-14-11-21(2)30(44)17-24)33(28-19-31(53-3)36(48)35(43)34(28)42)41(29,40(47)52)22-7-5-4-6-8-22/h4-15,17,19,26-27,29,32-33,45,48H,16,18H2,1-3H3/t26-,27+,29-,32-,33+,41+/m0/s1
• InChIKey: OTVQXGTZFWUHHO-FEHKIXRXSA-N
• XLogP: 8.39
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.00
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,6S,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-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)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6653437) is (3aS,6S,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-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)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-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)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]23c2ccccc2)c(Br)c(Br)c1O.

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

The InChIKey is OTVQXGTZFWUHHO-FEHKIXRXSA-N. The full InChI is InChI=1S/C41H34Br2ClN3O6/c1-20-9-12-23(13-10-20)45-47-38(50)29-18-27-25(15-16-26-32(27)39(51)46(37(26)49)24-14-11-21(2)30(44)17-24)33(28-19-31(53-3)36(48)35(43)34(28)42)41(29,40(47)52)22-7-5-4-6-8-22/h4-15,17,19,26-27,29,32-33,45,48H,16,18H2,1-3H3/t26-,27+,29-,32-,33+,41+/m0/s1.

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

(3aS,6S,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 860.00 g/mol, XLogP of 8.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6653437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).