2-(1-benzylpiperidin-4-yl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C46H43ClFN5O5S — CID 4525459

About 2-(1-benzylpiperidin-4-yl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(1-benzylpiperidin-4-yl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4525459) has the molecular formula C46H43ClFN5O5S and a molecular weight of 832.40 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-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-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4525459
• Molecular Formula: C46H43ClFN5O5S
• Molecular Weight: 832.40 g/mol
• Exact Mass: 831.27
• IUPAC Name: 2-(1-benzylpiperidin-4-yl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1c(-c2cc(N3C(=O)C4CC5C(=CCC6C(=O)N(C7CCN(Cc8ccccc8)CC7)C(=O)C65)C(c5ccc(O)c(F)c5)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12
• InChI: InChI=1S/C46H43ClFN5O5S/c1-24-31-20-27(47)10-14-37(31)59-41(24)35-22-38(50(3)49-35)53-43(56)33-21-32-29(40(46(33,2)45(53)58)26-9-13-36(54)34(48)19-26)11-12-30-39(32)44(57)52(42(30)55)28-15-17-51(18-16-28)23-25-7-5-4-6-8-25/h4-11,13-14,19-20,22,28,30,32-33,39-40,54H,12,15-18,21,23H2,1-3H3
• InChIKey: OYBNZDXBJHEYAM-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 116.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.40
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-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-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4525459) is 2-(1-benzylpiperidin-4-yl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-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-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-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-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1c(-c2cc(N3C(=O)C4CC5C(=CCC6C(=O)N(C7CCN(Cc8ccccc8)CC7)C(=O)C65)C(c5ccc(O)c(F)c5)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12.

What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is OYBNZDXBJHEYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43ClFN5O5S/c1-24-31-20-27(47)10-14-37(31)59-41(24)35-22-38(50(3)49-35)53-43(56)33-21-32-29(40(46(33,2)45(53)58)26-9-13-36(54)34(48)19-26)11-12-30-39(32)44(57)52(42(30)55)28-15-17-51(18-16-28)23-25-7-5-4-6-8-25/h4-11,13-14,19-20,22,28,30,32-33,39-40,54H,12,15-18,21,23H2,1-3H3.

What are the key properties of 2-(1-benzylpiperidin-4-yl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-(1-benzylpiperidin-4-yl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 832.40 g/mol, XLogP of 8.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzylpiperidin-4-yl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4525459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).