[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid

C44H46BFN6O6S — CID 169268320

IUPAC[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCN5CCN(c6ccc(Oc7c(-c8ccc(F)cc8)sc8cc(B(O)O)ccc78)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C44H46BFN6O6S/c46-32-5-2-29(3-6-32)42-41(37-12-4-31(45(56)57)27-39(37)59-42)58-35-10-7-33(8-11-35)50-22-18-48(19-23-50)16-1-17-49-20-24-51(25-21-49)34-9-13-36-30(26-34)28-52(44(36)55)38-14-15-40(53)47-43(38)54/h2-13,26-27,38,56-57H,1,14-25,28H2,(H,47,53,54)
InChIKeyCKHZJTBZCCZOMA-UHFFFAOYSA-N
MW816.77 g/mol
LogP4.27
Rot. Bonds11

About [3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid

[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid (PubChem CID 169268320) has the molecular formula C44H46BFN6O6S and a molecular weight of 816.77 g/mol. Its IUPAC name is [3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid.

Molecular Properties

Compound Name[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid
PubChem CID169268320
Molecular FormulaC44H46BFN6O6S
Molecular Weight816.77 g/mol
Exact Mass816.33
IUPAC Name[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCN5CCN(c6ccc(Oc7c(-c8ccc(F)cc8)sc8cc(B(O)O)ccc78)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C44H46BFN6O6S/c46-32-5-2-29(3-6-32)42-41(37-12-4-31(45(56)57)27-39(37)59-42)58-35-10-7-33(8-11-35)50-22-18-48(19-23-50)16-1-17-49-20-24-51(25-21-49)34-9-13-36-30(26-34)28-52(44(36)55)38-14-15-40(53)47-43(38)54/h2-13,26-27,38,56-57H,1,14-25,28H2,(H,47,53,54)
InChIKeyCKHZJTBZCCZOMA-UHFFFAOYSA-N
XLogP4.27
TPSA129.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.77
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid with MolForge

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Related Compounds

[3-[4-[[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]methoxy]benzoyl]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid
CID 174144223
[4-[3-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid
CID 169268363
3-[6-[4-[3-[4-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]methyl]piperidin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169268323
3-[6-[4-[3-[1-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperidin-4-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170315791
3-[6-[4-[3-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170315772
3-[6-[3-[[4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167181182
3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135278415
2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione
CID 170315785
4-[6-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 159017184
3-[6-[3-[4-[2-[4-[[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140899237
3-[6-[4-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]propyl]-1,4-diazepan-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147023179
3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]cyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159414847

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid?
The IUPAC name of [3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid (CID 169268320) is [3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid.
What is the SMILES notation for [3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid?
The canonical SMILES for [3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid is O=C1CCC(N2Cc3cc(N4CCN(CCCN5CCN(c6ccc(Oc7c(-c8ccc(F)cc8)sc8cc(B(O)O)ccc78)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of [3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid?
The InChIKey is CKHZJTBZCCZOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46BFN6O6S/c46-32-5-2-29(3-6-32)42-41(37-12-4-31(45(56)57)27-39(37)59-42)58-35-10-7-33(8-11-35)50-22-18-48(19-23-50)16-1-17-49-20-24-51(25-21-49)34-9-13-36-30(26-34)28-52(44(36)55)38-14-15-40(53)47-43(38)54/h2-13,26-27,38,56-57H,1,14-25,28H2,(H,47,53,54).
What are the key properties of [3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid?
[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid has a molecular weight of 816.77 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid is sourced from PubChem (CID 169268320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).