3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid

C37H34BrN3O8 — CID 5166500

About 3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid

3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 5166500) has the molecular formula C37H34BrN3O8 and a molecular weight of 728.60 g/mol. Its IUPAC name is 3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• PubChem CID: 5166500
• Molecular Formula: C37H34BrN3O8
• Molecular Weight: 728.60 g/mol
• Exact Mass: 727.15
• IUPAC Name: 3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• SMILES: COc1cc(C2C3=CCC4C(=O)N(CCC(=O)O)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)cc(Br)c1O
• InChI: InChI=1S/C37H34BrN3O8/c1-19-8-10-22(11-9-19)39-41-34(46)26-18-25-23(12-13-24-30(25)35(47)40(33(24)45)15-14-29(42)43)31(20-16-27(38)32(44)28(17-20)49-2)37(26,36(41)48)21-6-4-3-5-7-21/h3-12,16-17,24-26,30-31,39,44H,13-15,18H2,1-2H3,(H,42,43)
• InChIKey: FXZGIYWTOSRMPQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 153.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.60
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The IUPAC name of 3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 5166500) is 3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

What is the SMILES notation for 3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The canonical SMILES for 3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is COc1cc(C2C3=CCC4C(=O)N(CCC(=O)O)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)cc(Br)c1O.

What is the InChIKey of 3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The InChIKey is FXZGIYWTOSRMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34BrN3O8/c1-19-8-10-22(11-9-19)39-41-34(46)26-18-25-23(12-13-24-30(25)35(47)40(33(24)45)15-14-29(42)43)31(20-16-27(38)32(44)28(17-20)49-2)37(26,36(41)48)21-6-4-3-5-7-21/h3-12,16-17,24-26,30-31,39,44H,13-15,18H2,1-2H3,(H,42,43).

What are the key properties of 3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid has a molecular weight of 728.60 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 5166500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).