3-[6-[2-[5-[2-[4-[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 146566291

IUPAC3-[6-[2-[5-[2-[4-[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
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCN2CC3CC2CN3CCOc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1)c1ccccc1
InChIInChI=1S/C44H46N4O6/c1-2-38(29-6-4-3-5-7-29)42(30-8-12-35(49)13-9-30)31-10-14-36(15-11-31)53-22-20-46-27-34-25-33(46)28-47(34)21-23-54-37-16-17-39-32(24-37)26-48(44(39)52)40-18-19-41(50)45-43(40)51/h3-17,24,33-34,40,49H,2,18-23,25-28H2,1H3,(H,45,50,51)
InChIKeyPCOVJSNYDGGQLS-UHFFFAOYSA-N
MW726.87 g/mol
LogP5.74
Rot. Bonds13

About 3-[6-[2-[5-[2-[4-[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-[6-[2-[5-[2-[4-[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 146566291) has the molecular formula C44H46N4O6 and a molecular weight of 726.87 g/mol. Its IUPAC name is 3-[6-[2-[5-[2-[4-[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-[6-[2-[5-[2-[4-[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 CID146566291
Molecular FormulaC44H46N4O6
Molecular Weight726.87 g/mol
Exact Mass726.34
IUPAC Name3-[6-[2-[5-[2-[4-[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
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCN2CC3CC2CN3CCOc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1)c1ccccc1
InChIInChI=1S/C44H46N4O6/c1-2-38(29-6-4-3-5-7-29)42(30-8-12-35(49)13-9-30)31-10-14-36(15-11-31)53-22-20-46-27-34-25-33(46)28-47(34)21-23-54-37-16-17-39-32(24-37)26-48(44(39)52)40-18-19-41(50)45-43(40)51/h3-17,24,33-34,40,49H,2,18-23,25-28H2,1H3,(H,45,50,51)
InChIKeyPCOVJSNYDGGQLS-UHFFFAOYSA-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'}

Analyze 3-[6-[2-[5-[2-[4-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[5-[2-[4-[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-[6-[2-[5-[2-[4-[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 146566291) is 3-[6-[2-[5-[2-[4-[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-[6-[2-[5-[2-[4-[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-[6-[2-[5-[2-[4-[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 CCC(=C(c1ccc(O)cc1)c1ccc(OCCN2CC3CC2CN3CCOc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1)c1ccccc1.
What is the InChIKey of 3-[6-[2-[5-[2-[4-[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 PCOVJSNYDGGQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N4O6/c1-2-38(29-6-4-3-5-7-29)42(30-8-12-35(49)13-9-30)31-10-14-36(15-11-31)53-22-20-46-27-34-25-33(46)28-47(34)21-23-54-37-16-17-39-32(24-37)26-48(44(39)52)40-18-19-41(50)45-43(40)51/h3-17,24,33-34,40,49H,2,18-23,25-28H2,1H3,(H,45,50,51).
What are the key properties of 3-[6-[2-[5-[2-[4-[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-[6-[2-[5-[2-[4-[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-[6-[2-[5-[2-[4-[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 146566291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).