3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H46N4O6 — CID 146566524

IUPAC3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC3CC2CN3CCOc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)c1ccccc1
InChIInChI=1S/C44H46N4O6/c1-2-36(29-7-4-3-5-8-29)42(30-11-15-34(49)16-12-30)31-13-17-35(18-14-31)53-23-21-46-26-33-25-32(46)27-47(33)22-24-54-40-10-6-9-37-38(40)28-48(44(37)52)39-19-20-41(50)45-43(39)51/h3-18,32-33,39,49H,2,19-28H2,1H3,(H,45,50,51)/b42-36-
InChIKeyZLYPXKLAOAKVMG-HCXVLTECSA-N
MW726.87 g/mol
LogP5.74
Rot. Bonds13

About 3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146566524) has the molecular formula C44H46N4O6 and a molecular weight of 726.87 g/mol. Its IUPAC name is 3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146566524
Molecular FormulaC44H46N4O6
Molecular Weight726.87 g/mol
Exact Mass726.34
IUPAC Name3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC3CC2CN3CCOc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)c1ccccc1
InChIInChI=1S/C44H46N4O6/c1-2-36(29-7-4-3-5-8-29)42(30-11-15-34(49)16-12-30)31-13-17-35(18-14-31)53-23-21-46-26-33-25-32(46)27-47(33)22-24-54-40-10-6-9-37-38(40)28-48(44(37)52)39-19-20-41(50)45-43(39)51/h3-18,32-33,39,49H,2,19-28H2,1H3,(H,45,50,51)/b42-36-
InChIKeyZLYPXKLAOAKVMG-HCXVLTECSA-N
XLogP5.74
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146566524) is 3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC3CC2CN3CCOc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)c1ccccc1.
What is the InChIKey of 3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZLYPXKLAOAKVMG-HCXVLTECSA-N. The full InChI is InChI=1S/C44H46N4O6/c1-2-36(29-7-4-3-5-8-29)42(30-11-15-34(49)16-12-30)31-13-17-35(18-14-31)53-23-21-46-26-33-25-32(46)27-47(33)22-24-54-40-10-6-9-37-38(40)28-48(44(37)52)39-19-20-41(50)45-43(39)51/h3-18,32-33,39,49H,2,19-28H2,1H3,(H,45,50,51)/b42-36-.
What are the key properties of 3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 726.87 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146566524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).