2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H36Cl2FN3O6 — CID 4092177

About 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4092177) has the molecular formula C39H36Cl2FN3O6 and a molecular weight of 732.64 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4092177
• Molecular Formula: C39H36Cl2FN3O6
• Molecular Weight: 732.64 g/mol
• Exact Mass: 731.20
• IUPAC Name: 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(C2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)c(O)c1
• InChI: InChI=1S/C39H36Cl2FN3O6/c1-51-26-11-12-28(31(46)19-26)33-27-13-14-29-32(35(48)44(34(29)47)25-15-17-43(18-16-25)21-22-5-3-2-4-6-22)30(27)20-38(40)36(49)45(37(50)39(33,38)41)24-9-7-23(42)8-10-24/h2-13,19,25,29-30,32-33,46H,14-18,20-21H2,1H3
• InChIKey: ZVUQOEKHAUUPQH-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.64
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4092177) is 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(C2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)c(O)c1.

What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is ZVUQOEKHAUUPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36Cl2FN3O6/c1-51-26-11-12-28(31(46)19-26)33-27-13-14-29-32(35(48)44(34(29)47)25-15-17-43(18-16-25)21-22-5-3-2-4-6-22)30(27)20-38(40)36(49)45(37(50)39(33,38)41)24-9-7-23(42)8-10-24/h2-13,19,25,29-30,32-33,46H,14-18,20-21H2,1H3.

What are the key properties of 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 732.64 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4092177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).