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

C40H33Cl2N3O5 — CID 6652601

About (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-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)-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-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 6652601) has the molecular formula C40H33Cl2N3O5 and a molecular weight of 706.63 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-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)-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-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: 6652601
• Molecular Formula: C40H33Cl2N3O5
• Molecular Weight: 706.63 g/mol
• Exact Mass: 705.18
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(c6ccc(C)c(Cl)c6)C(=O)[C@@H]54)[C@H](c4ccc(O)cc4Cl)[C@]3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C40H33Cl2N3O5/c1-21-8-11-24(12-9-21)43-45-37(48)31-20-30-27(16-17-29-34(30)38(49)44(36(29)47)25-13-10-22(2)32(41)18-25)35(28-15-14-26(46)19-33(28)42)40(31,39(45)50)23-6-4-3-5-7-23/h3-16,18-19,29-31,34-35,43,46H,17,20H2,1-2H3/t29-,30+,31-,34-,35+,40+/m0/s1
• InChIKey: BEHKSGDZISHIRG-XELQMGHJSA-N
• XLogP: 7.51
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.63
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-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)-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6652601) is (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-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)-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-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)-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(c6ccc(C)c(Cl)c6)C(=O)[C@@H]54)[C@H](c4ccc(O)cc4Cl)[C@]3(c3ccccc3)C2=O)cc1.

What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-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 BEHKSGDZISHIRG-XELQMGHJSA-N. The full InChI is InChI=1S/C40H33Cl2N3O5/c1-21-8-11-24(12-9-21)43-45-37(48)31-20-30-27(16-17-29-34(30)38(49)44(36(29)47)25-13-10-22(2)32(41)18-25)35(28-15-14-26(46)19-33(28)42)40(31,39(45)50)23-6-4-3-5-7-23/h3-16,18-19,29-31,34-35,43,46H,17,20H2,1-2H3/t29-,30+,31-,34-,35+,40+/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-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)-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-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 706.63 g/mol, XLogP of 7.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-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 6652601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).