6-[6-(2-hydroxy-3-methylphenyl)-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]hexanoic acid

C40H41N3O7 — CID 4218992

About 6-[6-(2-hydroxy-3-methylphenyl)-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]hexanoic acid

6-[6-(2-hydroxy-3-methylphenyl)-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]hexanoic acid (PubChem CID 4218992) has the molecular formula C40H41N3O7 and a molecular weight of 675.78 g/mol. Its IUPAC name is 6-[6-(2-hydroxy-3-methylphenyl)-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]hexanoic acid.

Molecular Properties

• Compound Name: 6-[6-(2-hydroxy-3-methylphenyl)-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]hexanoic acid
• PubChem CID: 4218992
• Molecular Formula: C40H41N3O7
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.29
• IUPAC Name: 6-[6-(2-hydroxy-3-methylphenyl)-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]hexanoic acid
• SMILES: Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(CCCCCC(=O)O)C(=O)C54)C(c4cccc(C)c4O)C3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C40H41N3O7/c1-23-15-17-26(18-16-23)41-43-37(48)31-22-30-27(19-20-28-33(30)38(49)42(36(28)47)21-8-4-7-14-32(44)45)34(29-13-9-10-24(2)35(29)46)40(31,39(43)50)25-11-5-3-6-12-25/h3,5-6,9-13,15-19,28,30-31,33-34,41,46H,4,7-8,14,20-22H2,1-2H3,(H,44,45)
• InChIKey: XKVDMACCUYUGOB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 144.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-hydroxy-3-methylphenyl)-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]hexanoic acid?

The IUPAC name of 6-[6-(2-hydroxy-3-methylphenyl)-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]hexanoic acid (CID 4218992) is 6-[6-(2-hydroxy-3-methylphenyl)-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]hexanoic acid.

What is the SMILES notation for 6-[6-(2-hydroxy-3-methylphenyl)-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]hexanoic acid?

The canonical SMILES for 6-[6-(2-hydroxy-3-methylphenyl)-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]hexanoic acid is Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(CCCCCC(=O)O)C(=O)C54)C(c4cccc(C)c4O)C3(c3ccccc3)C2=O)cc1.

What is the InChIKey of 6-[6-(2-hydroxy-3-methylphenyl)-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]hexanoic acid?

The InChIKey is XKVDMACCUYUGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N3O7/c1-23-15-17-26(18-16-23)41-43-37(48)31-22-30-27(19-20-28-33(30)38(49)42(36(28)47)21-8-4-7-14-32(44)45)34(29-13-9-10-24(2)35(29)46)40(31,39(43)50)25-11-5-3-6-12-25/h3,5-6,9-13,15-19,28,30-31,33-34,41,46H,4,7-8,14,20-22H2,1-2H3,(H,44,45).

What are the key properties of 6-[6-(2-hydroxy-3-methylphenyl)-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]hexanoic acid?

6-[6-(2-hydroxy-3-methylphenyl)-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]hexanoic acid has a molecular weight of 675.78 g/mol, XLogP of 5.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(2-hydroxy-3-methylphenyl)-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]hexanoic acid is sourced from PubChem (CID 4218992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).