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

C48H46Cl2N4O6 — CID 4228431

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

2-(1-benzylpiperidin-4-yl)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4228431) has the molecular formula C48H46Cl2N4O6 and a molecular weight of 845.82 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-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)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4228431
• Molecular Formula: C48H46Cl2N4O6
• Molecular Weight: 845.82 g/mol
• Exact Mass: 844.28
• IUPAC Name: 2-(1-benzylpiperidin-4-yl)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=CCc1cccc(C2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C32c2ccc(OC)cc2)c1O
• InChI: InChI=1S/C48H46Cl2N4O6/c1-3-8-29-11-7-12-36(43(29)55)42-34-18-19-35-41(46(58)53(44(35)56)32-21-23-52(24-22-32)27-28-9-5-4-6-10-28)37(34)26-38-45(57)54(51-40-20-15-31(49)25-39(40)50)47(59)48(38,42)30-13-16-33(60-2)17-14-30/h3-7,9-18,20,25,32,35,37-38,41-42,51,55H,1,8,19,21-24,26-27H2,2H3
• InChIKey: XCSNKVJJGMAGHF-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.82
LogP ≤ 5	8.09
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)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-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)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4228431) is 2-(1-benzylpiperidin-4-yl)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-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)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-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)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=CCc1cccc(C2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C32c2ccc(OC)cc2)c1O.

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

The InChIKey is XCSNKVJJGMAGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46Cl2N4O6/c1-3-8-29-11-7-12-36(43(29)55)42-34-18-19-35-41(46(58)53(44(35)56)32-21-23-52(24-22-32)27-28-9-5-4-6-10-28)37(34)26-38-45(57)54(51-40-20-15-31(49)25-39(40)50)47(59)48(38,42)30-13-16-33(60-2)17-14-30/h3-7,9-18,20,25,32,35,37-38,41-42,51,55H,1,8,19,21-24,26-27H2,2H3.

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

2-(1-benzylpiperidin-4-yl)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 845.82 g/mol, XLogP of 8.09, 10 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)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4228431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).