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

C38H29Cl3F5N3O5 — CID 4112094

About 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4112094) has the molecular formula C38H29Cl3F5N3O5 and a molecular weight of 809.01 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4112094
• Molecular Formula: C38H29Cl3F5N3O5
• Molecular Weight: 809.01 g/mol
• Exact Mass: 807.11
• IUPAC Name: 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3cc(Cl)ccc3O)C2C(=O)N1C1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C38H29Cl3F5N3O5/c39-18-6-9-24(50)22(14-18)26-20-7-8-21-25(34(52)48(33(21)51)19-10-12-47(13-11-19)16-17-4-2-1-3-5-17)23(20)15-37(40)35(53)49(36(54)38(26,37)41)32-30(45)28(43)27(42)29(44)31(32)46/h1-7,9,14,19,21,23,25-26,50H,8,10-13,15-16H2
• InChIKey: YEWHZXOKSFLADO-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.01
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4112094) is 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3cc(Cl)ccc3O)C2C(=O)N1C1CCN(Cc2ccccc2)CC1.

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

The InChIKey is YEWHZXOKSFLADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29Cl3F5N3O5/c39-18-6-9-24(50)22(14-18)26-20-7-8-21-25(34(52)48(33(21)51)19-10-12-47(13-11-19)16-17-4-2-1-3-5-17)23(20)15-37(40)35(53)49(36(54)38(26,37)41)32-30(45)28(43)27(42)29(44)31(32)46/h1-7,9,14,19,21,23,25-26,50H,8,10-13,15-16H2.

What are the key properties of 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 809.01 g/mol, XLogP of 6.97, 5 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-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4112094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).