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

C45H49BrN4O6 — CID 4118503

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

2,8-bis(1-benzylpiperidin-4-yl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4118503) has the molecular formula C45H49BrN4O6 and a molecular weight of 821.81 g/mol. Its IUPAC name is 2,8-bis(1-benzylpiperidin-4-yl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2,8-bis(1-benzylpiperidin-4-yl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4118503
• Molecular Formula: C45H49BrN4O6
• Molecular Weight: 821.81 g/mol
• Exact Mass: 820.28
• IUPAC Name: 2,8-bis(1-benzylpiperidin-4-yl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(Br)cc(C2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C32)c1O
• InChI: InChI=1S/C45H49BrN4O6/c1-56-37-23-29(46)22-35(41(37)51)38-32-12-13-33-39(44(54)49(42(33)52)30-14-18-47(19-15-30)25-27-8-4-2-5-9-27)34(32)24-36-40(38)45(55)50(43(36)53)31-16-20-48(21-17-31)26-28-10-6-3-7-11-28/h2-12,22-23,30-31,33-34,36,38-40,51H,13-21,24-26H2,1H3
• InChIKey: QVBXJUBOXFHOSQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 110.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.81
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
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 2,8-bis(1-benzylpiperidin-4-yl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2,8-bis(1-benzylpiperidin-4-yl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4118503) is 2,8-bis(1-benzylpiperidin-4-yl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2,8-bis(1-benzylpiperidin-4-yl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2,8-bis(1-benzylpiperidin-4-yl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(Br)cc(C2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C32)c1O.

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

The InChIKey is QVBXJUBOXFHOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49BrN4O6/c1-56-37-23-29(46)22-35(41(37)51)38-32-12-13-33-39(44(54)49(42(33)52)30-14-18-47(19-15-30)25-27-8-4-2-5-9-27)34(32)24-36-40(38)45(55)50(43(36)53)31-16-20-48(21-17-31)26-28-10-6-3-7-11-28/h2-12,22-23,30-31,33-34,36,38-40,51H,13-21,24-26H2,1H3.

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

2,8-bis(1-benzylpiperidin-4-yl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 821.81 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis(1-benzylpiperidin-4-yl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4118503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).