2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]isoindole-1,3-dione

C47H47FN4O6 — CID 134580047

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 134580047) has the molecular formula C47H47FN4O6 and a molecular weight of 782.91 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 134580047
• Molecular Formula: C47H47FN4O6
• Molecular Weight: 782.91 g/mol
• Exact Mass: 782.35
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCN(C5CC6CC(Oc7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccc(F)cc8)cc7)CC6C5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H47FN4O6/c48-32-6-1-27(2-7-32)38-12-5-29-23-35(53)9-14-39(29)44(38)28-3-10-36(11-4-28)58-37-24-30-21-34(22-31(30)25-37)51-19-17-50(18-20-51)33-8-13-40-41(26-33)47(57)52(46(40)56)42-15-16-43(54)49-45(42)55/h1-4,6-11,13-14,23,26,30-31,34,37-38,42,44,53H,5,12,15-22,24-25H2,(H,49,54,55)/t30?,31?,34?,37?,38-,42?,44+/m1/s1
• InChIKey: XAVPYITYYYJIQW-VQNZJYICSA-N
• XLogP: 6.55
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.91
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]isoindole-1,3-dione (CID 134580047) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(C5CC6CC(Oc7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccc(F)cc8)cc7)CC6C5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is XAVPYITYYYJIQW-VQNZJYICSA-N. The full InChI is InChI=1S/C47H47FN4O6/c48-32-6-1-27(2-7-32)38-12-5-29-23-35(53)9-14-39(29)44(38)28-3-10-36(11-4-28)58-37-24-30-21-34(22-31(30)25-37)51-19-17-50(18-20-51)33-8-13-40-41(26-33)47(57)52(46(40)56)42-15-16-43(54)49-45(42)55/h1-4,6-11,13-14,23,26,30-31,34,37-38,42,44,53H,5,12,15-22,24-25H2,(H,49,54,55)/t30?,31?,34?,37?,38-,42?,44+/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 782.91 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 134580047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).