4-[6-[5-(hydroxymethyl)furan-2-yl]-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]butanoic acid

C36H35N3O8 — CID 3533244

About 4-[6-[5-(hydroxymethyl)furan-2-yl]-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]butanoic acid

4-[6-[5-(hydroxymethyl)furan-2-yl]-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]butanoic acid (PubChem CID 3533244) has the molecular formula C36H35N3O8 and a molecular weight of 637.69 g/mol. Its IUPAC name is 4-[6-[5-(hydroxymethyl)furan-2-yl]-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]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-[5-(hydroxymethyl)furan-2-yl]-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]butanoic acid
• PubChem CID: 3533244
• Molecular Formula: C36H35N3O8
• Molecular Weight: 637.69 g/mol
• Exact Mass: 637.24
• IUPAC Name: 4-[6-[5-(hydroxymethyl)furan-2-yl]-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]butanoic acid
• SMILES: Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(CCCC(=O)O)C(=O)C54)C(c4ccc(CO)o4)C3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C36H35N3O8/c1-20-9-11-22(12-10-20)37-39-33(44)27-18-26-24(14-15-25-30(26)34(45)38(32(25)43)17-5-8-29(41)42)31(28-16-13-23(19-40)47-28)36(27,35(39)46)21-6-3-2-4-7-21/h2-4,6-7,9-14,16,25-27,30-31,37,40H,5,8,15,17-19H2,1H3,(H,41,42)
• InChIKey: RJAWXZVMNHBSEO-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 157.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.69
LogP ≤ 5	3.93
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 4-[6-[5-(hydroxymethyl)furan-2-yl]-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]butanoic acid?

The IUPAC name of 4-[6-[5-(hydroxymethyl)furan-2-yl]-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]butanoic acid (CID 3533244) is 4-[6-[5-(hydroxymethyl)furan-2-yl]-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]butanoic acid.

What is the SMILES notation for 4-[6-[5-(hydroxymethyl)furan-2-yl]-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]butanoic acid?

The canonical SMILES for 4-[6-[5-(hydroxymethyl)furan-2-yl]-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]butanoic acid is Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(CCCC(=O)O)C(=O)C54)C(c4ccc(CO)o4)C3(c3ccccc3)C2=O)cc1.

What is the InChIKey of 4-[6-[5-(hydroxymethyl)furan-2-yl]-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]butanoic acid?

The InChIKey is RJAWXZVMNHBSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O8/c1-20-9-11-22(12-10-20)37-39-33(44)27-18-26-24(14-15-25-30(26)34(45)38(32(25)43)17-5-8-29(41)42)31(28-16-13-23(19-40)47-28)36(27,35(39)46)21-6-3-2-4-7-21/h2-4,6-7,9-14,16,25-27,30-31,37,40H,5,8,15,17-19H2,1H3,(H,41,42).

What are the key properties of 4-[6-[5-(hydroxymethyl)furan-2-yl]-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]butanoic acid?

4-[6-[5-(hydroxymethyl)furan-2-yl]-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]butanoic acid has a molecular weight of 637.69 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[5-(hydroxymethyl)furan-2-yl]-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]butanoic acid is sourced from PubChem (CID 3533244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).