4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid

C29H31BrN2O10 — CID 5069137

About 4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid

4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid (PubChem CID 5069137) has the molecular formula C29H31BrN2O10 and a molecular weight of 647.47 g/mol. Its IUPAC name is 4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
• PubChem CID: 5069137
• Molecular Formula: C29H31BrN2O10
• Molecular Weight: 647.47 g/mol
• Exact Mass: 646.12
• IUPAC Name: 4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
• SMILES: COc1cc(Br)cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3C(=O)N(CCCC(=O)O)C(=O)C32)c1O
• InChI: InChI=1S/C29H31BrN2O10/c1-42-19-11-13(30)10-17(25(19)37)22-14-6-7-15-23(28(40)31(26(15)38)8-2-4-20(33)34)16(14)12-18-24(22)29(41)32(27(18)39)9-3-5-21(35)36/h6,10-11,15-16,18,22-24,37H,2-5,7-9,12H2,1H3,(H,33,34)(H,35,36)
• InChIKey: SZJQWSSPECLJEX-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 178.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.47
LogP ≤ 5	2.53
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 4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The IUPAC name of 4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid (CID 5069137) is 4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid.

What is the SMILES notation for 4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The canonical SMILES for 4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid is COc1cc(Br)cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3C(=O)N(CCCC(=O)O)C(=O)C32)c1O.

What is the InChIKey of 4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The InChIKey is SZJQWSSPECLJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN2O10/c1-42-19-11-13(30)10-17(25(19)37)22-14-6-7-15-23(28(40)31(26(15)38)8-2-4-20(33)34)16(14)12-18-24(22)29(41)32(27(18)39)9-3-5-21(35)36/h6,10-11,15-16,18,22-24,37H,2-5,7-9,12H2,1H3,(H,33,34)(H,35,36).

What are the key properties of 4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid has a molecular weight of 647.47 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 5069137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).