3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H52N4O5 — CID 146566232

IUPAC3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC(N3CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C47H52N4O5/c1-2-41(33-6-4-3-5-7-33)45(34-8-13-39(52)14-9-34)35-10-15-40(16-11-35)56-29-28-49-24-22-38(23-25-49)50-26-20-32(21-27-50)36-12-17-42-37(30-36)31-51(47(42)55)43-18-19-44(53)48-46(43)54/h3-17,30,32,38,43,52H,2,18-29,31H2,1H3,(H,48,53,54)/b45-41-
InChIKeyNSOIQYHNOCFIQI-INXUWUOZSA-N
MW752.96 g/mol
LogP7.25
Rot. Bonds11

About 3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146566232) has the molecular formula C47H52N4O5 and a molecular weight of 752.96 g/mol. Its IUPAC name is 3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146566232
Molecular FormulaC47H52N4O5
Molecular Weight752.96 g/mol
Exact Mass752.39
IUPAC Name3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC(N3CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C47H52N4O5/c1-2-41(33-6-4-3-5-7-33)45(34-8-13-39(52)14-9-34)35-10-15-40(16-11-35)56-29-28-49-24-22-38(23-25-49)50-26-20-32(21-27-50)36-12-17-42-37(30-36)31-51(47(42)55)43-18-19-44(53)48-46(43)54/h3-17,30,32,38,43,52H,2,18-29,31H2,1H3,(H,48,53,54)/b45-41-
InChIKeyNSOIQYHNOCFIQI-INXUWUOZSA-N
XLogP7.25
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566530
3-[6-[4-[3-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566327
3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566533
3-[6-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566239
3-[6-[4-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153118434
3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154964161
formic acid;3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175155246
3-[6-[7-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566415
3-[6-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566176
3-[7-[2-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566170
2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
CID 146566658
(3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146567083

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146566232) is 3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC(N3CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1.
What is the InChIKey of 3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NSOIQYHNOCFIQI-INXUWUOZSA-N. The full InChI is InChI=1S/C47H52N4O5/c1-2-41(33-6-4-3-5-7-33)45(34-8-13-39(52)14-9-34)35-10-15-40(16-11-35)56-29-28-49-24-22-38(23-25-49)50-26-20-32(21-27-50)36-12-17-42-37(30-36)31-51(47(42)55)43-18-19-44(53)48-46(43)54/h3-17,30,32,38,43,52H,2,18-29,31H2,1H3,(H,48,53,54)/b45-41-.
What are the key properties of 3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 752.96 g/mol, XLogP of 7.25, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146566232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).