6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C37H34ClN3O6 — CID 4624866

About 6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4624866) has the molecular formula C37H34ClN3O6 and a molecular weight of 652.15 g/mol. Its IUPAC name is 6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4624866
• Molecular Formula: C37H34ClN3O6
• Molecular Weight: 652.15 g/mol
• Exact Mass: 651.21
• IUPAC Name: 6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(c4ccc(N5CCOCC5)cc4)C(=O)C31)C2c1cc(Cl)ccc1O
• InChI: InChI=1S/C37H34ClN3O6/c1-37-29(34(44)41(36(37)46)23-5-3-2-4-6-23)20-27-25(32(37)28-19-21(38)7-14-30(28)42)12-13-26-31(27)35(45)40(33(26)43)24-10-8-22(9-11-24)39-15-17-47-18-16-39/h2-12,14,19,26-27,29,31-32,42H,13,15-18,20H2,1H3
• InChIKey: BBGIQLMMAUEUBO-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.15
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4624866) is 6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-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 6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(c4ccc(N5CCOCC5)cc4)C(=O)C31)C2c1cc(Cl)ccc1O.

What is the InChIKey of 6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is BBGIQLMMAUEUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClN3O6/c1-37-29(34(44)41(36(37)46)23-5-3-2-4-6-23)20-27-25(32(37)28-19-21(38)7-14-30(28)42)12-13-26-31(27)35(45)40(33(26)43)24-10-8-22(9-11-24)39-15-17-47-18-16-39/h2-12,14,19,26-27,29,31-32,42H,13,15-18,20H2,1H3.

What are the key properties of 6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 652.15 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4624866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).