8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C32H30BrCl2N3O6 — CID 4581470

About 8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4581470) has the molecular formula C32H30BrCl2N3O6 and a molecular weight of 703.42 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4581470
• Molecular Formula: C32H30BrCl2N3O6
• Molecular Weight: 703.42 g/mol
• Exact Mass: 701.07
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cccc(C2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)c1O
• InChI: InChI=1S/C32H30BrCl2N3O6/c1-17-3-2-4-22(26(17)39)25-20-9-10-21-24(23(20)15-31(34)29(42)37(16-33)30(43)32(25,31)35)28(41)38(27(21)40)19-7-5-18(6-8-19)36-11-13-44-14-12-36/h2-9,21,23-25,39H,10-16H2,1H3
• InChIKey: DXPZESHEQYHREJ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.42
LogP ≤ 5	4.45
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4581470) is 8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cccc(C2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)c1O.

What is the InChIKey of 8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is DXPZESHEQYHREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrCl2N3O6/c1-17-3-2-4-22(26(17)39)25-20-9-10-21-24(23(20)15-31(34)29(42)37(16-33)30(43)32(25,31)35)28(41)38(27(21)40)19-7-5-18(6-8-19)36-11-13-44-14-12-36/h2-9,21,23-25,39H,10-16H2,1H3.

What are the key properties of 8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 703.42 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4581470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).