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

C48H48N4O6 — CID 4083136

About 2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-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)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4083136) has the molecular formula C48H48N4O6 and a molecular weight of 776.93 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-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)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4083136
• Molecular Formula: C48H48N4O6
• Molecular Weight: 776.93 g/mol
• Exact Mass: 776.36
• IUPAC Name: 2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C=CC2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C23c2ccccc2)ccc1O
• InChI: InChI=1S/C48H48N4O6/c1-30-13-17-34(18-14-30)49-52-45(55)40-28-38-36(39(21-15-31-16-22-41(53)42(27-31)58-2)48(40,47(52)57)33-11-7-4-8-12-33)19-20-37-43(38)46(56)51(44(37)54)35-23-25-50(26-24-35)29-32-9-5-3-6-10-32/h3-19,21-22,27,35,37-40,43,49,53H,20,23-26,28-29H2,1-2H3
• InChIKey: QIIZMJYKAYQPDX-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.93
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
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 2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-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)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4083136) is 2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-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)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-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)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C23c2ccccc2)ccc1O.

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

The InChIKey is QIIZMJYKAYQPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N4O6/c1-30-13-17-34(18-14-30)49-52-45(55)40-28-38-36(39(21-15-31-16-22-41(53)42(27-31)58-2)48(40,47(52)57)33-11-7-4-8-12-33)19-20-37-43(38)46(56)51(44(37)54)35-23-25-50(26-24-35)29-32-9-5-3-6-10-32/h3-19,21-22,27,35,37-40,43,49,53H,20,23-26,28-29H2,1-2H3.

What are the key properties of 2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-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)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-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 776.93 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-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 4083136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).