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

C34H34BrCl2N3O6 — CID 3301893

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

2-(1-benzylpiperidin-4-yl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3301893) has the molecular formula C34H34BrCl2N3O6 and a molecular weight of 731.47 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-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)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3301893
• Molecular Formula: C34H34BrCl2N3O6
• Molecular Weight: 731.47 g/mol
• Exact Mass: 729.10
• IUPAC Name: 2-(1-benzylpiperidin-4-yl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)ccc1O
• InChI: InChI=1S/C34H34BrCl2N3O6/c1-46-26-15-20(7-10-25(26)41)28-22-8-9-23-27(24(22)16-33(36)31(44)39(18-35)32(45)34(28,33)37)30(43)40(29(23)42)21-11-13-38(14-12-21)17-19-5-3-2-4-6-19/h2-8,10,15,21,23-24,27-28,41H,9,11-14,16-18H2,1H3
• InChIKey: CHZKJTOMBKDNMV-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.47
LogP ≤ 5	4.78
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-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)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3301893) is 2-(1-benzylpiperidin-4-yl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-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)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-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)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)ccc1O.

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

The InChIKey is CHZKJTOMBKDNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BrCl2N3O6/c1-46-26-15-20(7-10-25(26)41)28-22-8-9-23-27(24(22)16-33(36)31(44)39(18-35)32(45)34(28,33)37)30(43)40(29(23)42)21-11-13-38(14-12-21)17-19-5-3-2-4-6-19/h2-8,10,15,21,23-24,27-28,41H,9,11-14,16-18H2,1H3.

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

2-(1-benzylpiperidin-4-yl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 731.47 g/mol, XLogP of 4.78, 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)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3301893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).