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

C44H40ClFN4O5 — CID 4534308

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

2-(1-benzylpiperidin-4-yl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4534308) has the molecular formula C44H40ClFN4O5 and a molecular weight of 759.28 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4534308
• Molecular Formula: C44H40ClFN4O5
• Molecular Weight: 759.28 g/mol
• Exact Mass: 758.27
• IUPAC Name: 2-(1-benzylpiperidin-4-yl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-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(c3ccc(O)cc3)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1
• InChI: InChI=1S/C44H40ClFN4O5/c45-29-10-8-28(9-11-29)44-37(41(53)50(43(44)55)47-31-14-12-30(46)13-15-31)24-36-34(39(44)27-6-16-33(51)17-7-27)18-19-35-38(36)42(54)49(40(35)52)32-20-22-48(23-21-32)25-26-4-2-1-3-5-26/h1-18,32,35-39,47,51H,19-25H2
• InChIKey: VJAVFQQTEHEQGL-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.28
LogP ≤ 5	6.83
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 2-(1-benzylpiperidin-4-yl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4534308) is 2-(1-benzylpiperidin-4-yl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-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(c3ccc(O)cc3)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1.

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

The InChIKey is VJAVFQQTEHEQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40ClFN4O5/c45-29-10-8-28(9-11-29)44-37(41(53)50(43(44)55)47-31-14-12-30(46)13-15-31)24-36-34(39(44)27-6-16-33(51)17-7-27)18-19-35-38(36)42(54)49(40(35)52)32-20-22-48(23-21-32)25-26-4-2-1-3-5-26/h1-18,32,35-39,47,51H,19-25H2.

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

2-(1-benzylpiperidin-4-yl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 759.28 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzylpiperidin-4-yl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4534308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).