6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C29H25Cl2N3O9 — CID 4557284

About 6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4557284) has the molecular formula C29H25Cl2N3O9 and a molecular weight of 630.44 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4557284
• Molecular Formula: C29H25Cl2N3O9
• Molecular Weight: 630.44 g/mol
• Exact Mass: 629.10
• IUPAC Name: 6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)c(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c(OC)c1
• InChI: InChI=1S/C29H25Cl2N3O9/c1-32-26(38)28(30)12-18-16(23(29(28,31)27(32)39)22-19(35)10-15(42-2)11-20(22)43-3)8-9-17-21(18)25(37)33(24(17)36)13-4-6-14(7-5-13)34(40)41/h4-8,10-11,17-18,21,23,35H,9,12H2,1-3H3
• InChIKey: KLGPXNYEOJYYPA-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 156.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.44
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4557284) is 6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)c(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c(OC)c1.

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

The InChIKey is KLGPXNYEOJYYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O9/c1-32-26(38)28(30)12-18-16(23(29(28,31)27(32)39)22-19(35)10-15(42-2)11-20(22)43-3)8-9-17-21(18)25(37)33(24(17)36)13-4-6-14(7-5-13)34(40)41/h4-8,10-11,17-18,21,23,35H,9,12H2,1-3H3.

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

6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 630.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4557284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).