2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C44H40ClN3O5 — CID 5093570

About 2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5093570) has the molecular formula C44H40ClN3O5 and a molecular weight of 726.27 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5093570
• Molecular Formula: C44H40ClN3O5
• Molecular Weight: 726.27 g/mol
• Exact Mass: 725.27
• IUPAC Name: 2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC3C(=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C43)C(c3cccc(O)c3)C2(c2ccccc2)C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C44H40ClN3O5/c45-30-14-8-15-32(24-30)48-41(51)37-25-36-34(39(28-11-7-16-33(49)23-28)44(37,43(48)53)29-12-5-2-6-13-29)17-18-35-38(36)42(52)47(40(35)50)31-19-21-46(22-20-31)26-27-9-3-1-4-10-27/h1-17,23-24,31,35-39,49H,18-22,25-26H2
• InChIKey: XOKYSVYDPBCROX-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.27
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5093570) is 2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC3C(=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C43)C(c3cccc(O)c3)C2(c2ccccc2)C(=O)N1c1cccc(Cl)c1.

What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is XOKYSVYDPBCROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40ClN3O5/c45-30-14-8-15-32(24-30)48-41(51)37-25-36-34(39(28-11-7-16-33(49)23-28)44(37,43(48)53)29-12-5-2-6-13-29)17-18-35-38(36)42(52)47(40(35)50)31-19-21-46(22-20-31)26-27-9-3-1-4-10-27/h1-17,23-24,31,35-39,49H,18-22,25-26H2.

What are the key properties of 2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 726.27 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5093570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).