2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]isoindole-1,3-dione

C47H49FN4O7 — CID 134580069

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CCOC5CCC(Oc6ccc(C7c8ccc(O)cc8CCC7c7ccc(F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C47H49FN4O7/c48-32-6-1-29(2-7-32)38-16-5-31-27-34(53)9-18-39(31)44(38)30-3-10-36(11-4-30)59-37-14-12-35(13-15-37)58-26-25-50-21-23-51(24-22-50)33-8-17-40-41(28-33)47(57)52(46(40)56)42-19-20-43(54)49-45(42)55/h1-4,6-11,17-18,27-28,35,37-38,42,44,53H,5,12-16,19-26H2,(H,49,54,55)
InChIKeyUBVYEIBZPNMNKR-UHFFFAOYSA-N
MW800.93 g/mol
LogP6.32
Rot. Bonds10

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 134580069) has the molecular formula C47H49FN4O7 and a molecular weight of 800.93 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID134580069
Molecular FormulaC47H49FN4O7
Molecular Weight800.93 g/mol
Exact Mass800.36
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CCOC5CCC(Oc6ccc(C7c8ccc(O)cc8CCC7c7ccc(F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C47H49FN4O7/c48-32-6-1-29(2-7-32)38-16-5-31-27-34(53)9-18-39(31)44(38)30-3-10-36(11-4-30)59-37-14-12-35(13-15-37)58-26-25-50-21-23-51(24-22-50)33-8-17-40-41(28-33)47(57)52(46(40)56)42-19-20-43(54)49-45(42)55/h1-4,6-11,17-18,27-28,35,37-38,42,44,53H,5,12-16,19-26H2,(H,49,54,55)
InChIKeyUBVYEIBZPNMNKR-UHFFFAOYSA-N
XLogP6.32
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.93
LogP ≤ 56.32
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-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]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-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]isoindole-1,3-dione (CID 134580069) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(CCOC5CCC(Oc6ccc(C7c8ccc(O)cc8CCC7c7ccc(F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is UBVYEIBZPNMNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49FN4O7/c48-32-6-1-29(2-7-32)38-16-5-31-27-34(53)9-18-39(31)44(38)30-3-10-36(11-4-30)59-37-14-12-35(13-15-37)58-26-25-50-21-23-51(24-22-50)33-8-17-40-41(28-33)47(57)52(46(40)56)42-19-20-43(54)49-45(42)55/h1-4,6-11,17-18,27-28,35,37-38,42,44,53H,5,12-16,19-26H2,(H,49,54,55).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 800.93 g/mol, XLogP of 6.32, 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-[2-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 134580069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).