6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H35N3O5S — CID 3568092

About 6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3568092) has the molecular formula C39H35N3O5S and a molecular weight of 657.79 g/mol. Its IUPAC name is 6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3568092
• Molecular Formula: C39H35N3O5S
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.23
• IUPAC Name: 6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(Cc6cccs6)C(=O)C54)C(c4ccc(O)c(C)c4)C3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C39H35N3O5S/c1-22-10-13-26(14-11-22)40-42-36(45)31-20-30-28(15-16-29-33(30)37(46)41(35(29)44)21-27-9-6-18-48-27)34(24-12-17-32(43)23(2)19-24)39(31,38(42)47)25-7-4-3-5-8-25/h3-15,17-19,29-31,33-34,40,43H,16,20-21H2,1-2H3
• InChIKey: AMCYOGLWYTXVHF-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.79
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methylphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3568092) is 6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(Cc6cccs6)C(=O)C54)C(c4ccc(O)c(C)c4)C3(c3ccccc3)C2=O)cc1.

What is the InChIKey of 6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is AMCYOGLWYTXVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O5S/c1-22-10-13-26(14-11-22)40-42-36(45)31-20-30-28(15-16-29-33(30)37(46)41(35(29)44)21-27-9-6-18-48-27)34(24-12-17-32(43)23(2)19-24)39(31,38(42)47)25-7-4-3-5-8-25/h3-15,17-19,29-31,33-34,40,43H,16,20-21H2,1-2H3.

What are the key properties of 6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 657.79 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3568092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).