6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide

C24H24N4O9 — CID 3702439

About 6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide

6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide (PubChem CID 3702439) has the molecular formula C24H24N4O9 and a molecular weight of 512.48 g/mol. Its IUPAC name is 6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide.

Molecular Properties

• Compound Name: 6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide
• PubChem CID: 3702439
• Molecular Formula: C24H24N4O9
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.15
• IUPAC Name: 6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide
• SMILES: COc1cc(C2C3=CCC4C(=O)N(C(N)=O)C(=O)C4C3CC3C(=O)N(C(N)=O)C(=O)C32)cc(OC)c1O
• InChI: InChI=1S/C24H24N4O9/c1-36-13-5-8(6-14(37-2)18(13)29)15-9-3-4-10-16(21(32)27(19(10)30)23(25)34)11(9)7-12-17(15)22(33)28(20(12)31)24(26)35/h3,5-6,10-12,15-17,29H,4,7H2,1-2H3,(H2,25,34)(H2,26,35)
• InChIKey: SWZAPRYXNRPZFC-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 199.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide?

The IUPAC name of 6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide (CID 3702439) is 6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide.

What is the SMILES notation for 6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide?

The canonical SMILES for 6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide is COc1cc(C2C3=CCC4C(=O)N(C(N)=O)C(=O)C4C3CC3C(=O)N(C(N)=O)C(=O)C32)cc(OC)c1O.

What is the InChIKey of 6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide?

The InChIKey is SWZAPRYXNRPZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O9/c1-36-13-5-8(6-14(37-2)18(13)29)15-9-3-4-10-16(21(32)27(19(10)30)23(25)34)11(9)7-12-17(15)22(33)28(20(12)31)24(26)35/h3,5-6,10-12,15-17,29H,4,7H2,1-2H3,(H2,25,34)(H2,26,35).

What are the key properties of 6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide?

6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide has a molecular weight of 512.48 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide is sourced from PubChem (CID 3702439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).