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

C34H35Cl2N3O5 — CID 3436771

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

2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3436771) has the molecular formula C34H35Cl2N3O5 and a molecular weight of 636.58 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-8-methyl-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-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3436771
• Molecular Formula: C34H35Cl2N3O5
• Molecular Weight: 636.58 g/mol
• Exact Mass: 635.20
• IUPAC Name: 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cc(C2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)ccc1O
• InChI: InChI=1S/C34H35Cl2N3O5/c1-19-16-21(8-11-26(19)40)28-23-9-10-24-27(25(23)17-33(35)31(43)37(2)32(44)34(28,33)36)30(42)39(29(24)41)22-12-14-38(15-13-22)18-20-6-4-3-5-7-20/h3-9,11,16,22,24-25,27-28,40H,10,12-15,17-18H2,1-2H3
• InChIKey: DVIKIAMXSJSKGV-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.58
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-6-(4-hydroxy-3-methylphenyl)-8-methyl-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-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3436771) is 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-8-methyl-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-6-(4-hydroxy-3-methylphenyl)-8-methyl-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-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)ccc1O.

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

The InChIKey is DVIKIAMXSJSKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N3O5/c1-19-16-21(8-11-26(19)40)28-23-9-10-24-27(25(23)17-33(35)31(43)37(2)32(44)34(28,33)36)30(42)39(29(24)41)22-12-14-38(15-13-22)18-20-6-4-3-5-7-20/h3-9,11,16,22,24-25,27-28,40H,10,12-15,17-18H2,1-2H3.

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

2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 636.58 g/mol, XLogP of 4.35, 4 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)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3436771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).