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

C46H48FN5O6 — CID 134582524

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(C[C@@H]5CCN(CCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)C5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C46H48FN5O6/c47-33-6-1-30(2-7-33)37-12-5-32-25-35(53)9-14-38(32)43(37)31-3-10-36(11-4-31)58-24-23-49-18-17-29(27-49)28-50-19-21-51(22-20-50)34-8-13-39-40(26-34)46(57)52(45(39)56)41-15-16-42(54)48-44(41)55/h1-4,6-11,13-14,25-26,29,37,41,43,53H,5,12,15-24,27-28H2,(H,48,54,55)/t29-,37-,41?,43+/m1/s1
InChIKeyOEIXGQBXJRCKDG-YFULBLAUSA-N
MW785.92 g/mol
LogP5.32
Rot. Bonds10

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 134582524) has the molecular formula C46H48FN5O6 and a molecular weight of 785.92 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID134582524
Molecular FormulaC46H48FN5O6
Molecular Weight785.92 g/mol
Exact Mass785.36
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(C[C@@H]5CCN(CCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)C5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C46H48FN5O6/c47-33-6-1-30(2-7-33)37-12-5-32-25-35(53)9-14-38(32)43(37)31-3-10-36(11-4-31)58-24-23-49-18-17-29(27-49)28-50-19-21-51(22-20-50)34-8-13-39-40(26-34)46(57)52(45(39)56)41-15-16-42(54)48-44(41)55/h1-4,6-11,13-14,25-26,29,37,41,43,53H,5,12,15-24,27-28H2,(H,48,54,55)/t29-,37-,41?,43+/m1/s1
InChIKeyOEIXGQBXJRCKDG-YFULBLAUSA-N
XLogP5.32
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.92
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (CID 134582524) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(C[C@@H]5CCN(CCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)C5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is OEIXGQBXJRCKDG-YFULBLAUSA-N. The full InChI is InChI=1S/C46H48FN5O6/c47-33-6-1-30(2-7-33)37-12-5-32-25-35(53)9-14-38(32)43(37)31-3-10-36(11-4-31)58-24-23-49-18-17-29(27-49)28-50-19-21-51(22-20-50)34-8-13-39-40(26-34)46(57)52(45(39)56)41-15-16-42(54)48-44(41)55/h1-4,6-11,13-14,25-26,29,37,41,43,53H,5,12,15-24,27-28H2,(H,48,54,55)/t29-,37-,41?,43+/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 785.92 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 134582524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).