(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C44H41BrN4O7 — CID 6651864

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

(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6651864) has the molecular formula C44H41BrN4O7 and a molecular weight of 817.74 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-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,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6651864
• Molecular Formula: C44H41BrN4O7
• Molecular Weight: 817.74 g/mol
• Exact Mass: 816.22
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(Br)cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]23c2ccccc2)c1O
• InChI: InChI=1S/C44H41BrN4O7/c1-25-8-10-28(11-9-25)46-49-41(52)35-24-33-31(38(34-22-27(45)23-36(55-2)39(34)50)44(35,43(49)54)26-6-4-3-5-7-26)16-17-32-37(33)42(53)48(40(32)51)30-14-12-29(13-15-30)47-18-20-56-21-19-47/h3-16,22-23,32-33,35,37-38,46,50H,17-21,24H2,1-2H3/t32-,33+,35-,37-,38+,44+/m0/s1
• InChIKey: GJPVLBIFTQRYRV-RIAVKJPLSA-N
• XLogP: 6.50
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.74
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-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,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6651864) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-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,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-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,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(Br)cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]23c2ccccc2)c1O.

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

The InChIKey is GJPVLBIFTQRYRV-RIAVKJPLSA-N. The full InChI is InChI=1S/C44H41BrN4O7/c1-25-8-10-28(11-9-25)46-49-41(52)35-24-33-31(38(34-22-27(45)23-36(55-2)39(34)50)44(35,43(49)54)26-6-4-3-5-7-26)16-17-32-37(33)42(53)48(40(32)51)30-14-12-29(13-15-30)47-18-20-56-21-19-47/h3-16,22-23,32-33,35,37-38,46,50H,17-21,24H2,1-2H3/t32-,33+,35-,37-,38+,44+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-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 817.74 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-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 6651864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).