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

C48H51FN4O6 — CID 158894739

IUPAC5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C48H51FN4O6/c1-30-2-21-44(46(55)50-30)53-47(56)42-19-10-35(29-43(42)48(53)57)52-24-22-51(23-25-52)26-27-58-37-14-16-39(17-15-37)59-38-12-5-32(6-13-38)45-40(31-3-8-34(49)9-4-31)18-7-33-28-36(54)11-20-41(33)45/h3-6,8-13,19-20,28-29,37,39-40,44-45,54H,1-2,7,14-18,21-27H2,(H,50,55)/t37?,39?,40-,44?,45+/m1/s1
InChIKeyRWEOZHBRYVUKSL-AEGQENQMSA-N
MW798.96 g/mol
LogP7.31
Rot. Bonds10

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

5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 158894739) has the molecular formula C48H51FN4O6 and a molecular weight of 798.96 g/mol. Its IUPAC name is 5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID158894739
Molecular FormulaC48H51FN4O6
Molecular Weight798.96 g/mol
Exact Mass798.38
IUPAC Name5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C48H51FN4O6/c1-30-2-21-44(46(55)50-30)53-47(56)42-19-10-35(29-43(42)48(53)57)52-24-22-51(23-25-52)26-27-58-37-14-16-39(17-15-37)59-38-12-5-32(6-13-38)45-40(31-3-8-34(49)9-4-31)18-7-33-28-36(54)11-20-41(33)45/h3-6,8-13,19-20,28-29,37,39-40,44-45,54H,1-2,7,14-18,21-27H2,(H,50,55)/t37?,39?,40-,44?,45+/m1/s1
InChIKeyRWEOZHBRYVUKSL-AEGQENQMSA-N
XLogP7.31
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.96
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 158894739) is 5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is RWEOZHBRYVUKSL-AEGQENQMSA-N. The full InChI is InChI=1S/C48H51FN4O6/c1-30-2-21-44(46(55)50-30)53-47(56)42-19-10-35(29-43(42)48(53)57)52-24-22-51(23-25-52)26-27-58-37-14-16-39(17-15-37)59-38-12-5-32(6-13-38)45-40(31-3-8-34(49)9-4-31)18-7-33-28-36(54)11-20-41(33)45/h3-6,8-13,19-20,28-29,37,39-40,44-45,54H,1-2,7,14-18,21-27H2,(H,50,55)/t37?,39?,40-,44?,45+/m1/s1.
What are the key properties of 5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 798.96 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 158894739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).