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

C44H39BrCl2N4O8 — CID 6655246

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-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-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6655246) has the molecular formula C44H39BrCl2N4O8 and a molecular weight of 902.63 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-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-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6655246
• Molecular Formula: C44H39BrCl2N4O8
• Molecular Weight: 902.63 g/mol
• Exact Mass: 900.13
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-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(N6CCOCC6)cc5)C(=O)[C@@H]42)[C@@H]3c2cc(Br)c(O)c(OC)c2)cc1
• InChI: InChI=1S/C44H39BrCl2N4O8/c1-57-28-10-3-24(4-11-28)44-32(41(54)51(43(44)56)48-35-14-5-25(46)21-34(35)47)22-31-29(38(44)23-19-33(45)39(52)36(20-23)58-2)12-13-30-37(31)42(55)50(40(30)53)27-8-6-26(7-9-27)49-15-17-59-18-16-49/h3-12,14,19-21,30-32,37-38,48,52H,13,15-18,22H2,1-2H3/t30-,31+,32-,37-,38-,44+/m0/s1
• InChIKey: MCCHEGKQRYQYNC-WVPFQANUSA-N
• XLogP: 7.50
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.63
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-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-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6655246) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-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-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-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-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-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(N6CCOCC6)cc5)C(=O)[C@@H]42)[C@@H]3c2cc(Br)c(O)c(OC)c2)cc1.

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

The InChIKey is MCCHEGKQRYQYNC-WVPFQANUSA-N. The full InChI is InChI=1S/C44H39BrCl2N4O8/c1-57-28-10-3-24(4-11-28)44-32(41(54)51(43(44)56)48-35-14-5-25(46)21-34(35)47)22-31-29(38(44)23-19-33(45)39(52)36(20-23)58-2)12-13-30-37(31)42(55)50(40(30)53)27-8-6-26(7-9-27)49-15-17-59-18-16-49/h3-12,14,19-21,30-32,37-38,48,52H,13,15-18,22H2,1-2H3/t30-,31+,32-,37-,38-,44+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-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-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 902.63 g/mol, XLogP of 7.50, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6655246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).