[4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid

C51H59BN6O6 — CID 167683974

IUPAC[4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid
SMILESCC/C(=C(/c1ccc(B(O)O)cc1)c1ccc(N2CCN(C(=O)N3CCC(CN4CCN(c5ccc6c(c5)CN(C5CCC(=O)CC5=O)C6=O)CC4)CC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C51H59BN6O6/c1-2-45(37-6-4-3-5-7-37)49(38-8-12-41(13-9-38)52(63)64)39-10-14-42(15-11-39)54-28-30-57(31-29-54)51(62)56-22-20-36(21-23-56)34-53-24-26-55(27-25-53)43-16-18-46-40(32-43)35-58(50(46)61)47-19-17-44(59)33-48(47)60/h3-16,18,32,36,47,63-64H,2,17,19-31,33-35H2,1H3/b49-45+
InChIKeyVYHIQJUFOZRWNV-ITDLOOOYSA-N
MW862.88 g/mol
LogP5.16
Rot. Bonds10

About [4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid

[4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid (PubChem CID 167683974) has the molecular formula C51H59BN6O6 and a molecular weight of 862.88 g/mol. Its IUPAC name is [4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid
PubChem CID167683974
Molecular FormulaC51H59BN6O6
Molecular Weight862.88 g/mol
Exact Mass862.46
IUPAC Name[4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid
SMILESCC/C(=C(/c1ccc(B(O)O)cc1)c1ccc(N2CCN(C(=O)N3CCC(CN4CCN(c5ccc6c(c5)CN(C5CCC(=O)CC5=O)C6=O)CC4)CC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C51H59BN6O6/c1-2-45(37-6-4-3-5-7-37)49(38-8-12-41(13-9-38)52(63)64)39-10-14-42(15-11-39)54-28-30-57(31-29-54)51(62)56-22-20-36(21-23-56)34-53-24-26-55(27-25-53)43-16-18-46-40(32-43)35-58(50(46)61)47-19-17-44(59)33-48(47)60/h3-16,18,32,36,47,63-64H,2,17,19-31,33-35H2,1H3/b49-45+
InChIKeyVYHIQJUFOZRWNV-ITDLOOOYSA-N
XLogP5.16
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.88
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid with MolForge

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Related Compounds

3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165406992
[4-[(Z)-1-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid
CID 165407055
[4-[(E)-1-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid
CID 165407033
[4-[(Z)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid
CID 166021137
3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
CID 146566358
5-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;bis(3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);methane
CID 161417022
(3S)-3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylhex-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146619197
3-[6-[4-[[1-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566193
CID 166021070
CID 166021070
(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
4-[6-[4-[[1-[3-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 159870467
CID 166021099
CID 166021099

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid?
The IUPAC name of [4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid (CID 167683974) is [4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid?
The canonical SMILES for [4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid is CC/C(=C(/c1ccc(B(O)O)cc1)c1ccc(N2CCN(C(=O)N3CCC(CN4CCN(c5ccc6c(c5)CN(C5CCC(=O)CC5=O)C6=O)CC4)CC3)CC2)cc1)c1ccccc1.
What is the InChIKey of [4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid?
The InChIKey is VYHIQJUFOZRWNV-ITDLOOOYSA-N. The full InChI is InChI=1S/C51H59BN6O6/c1-2-45(37-6-4-3-5-7-37)49(38-8-12-41(13-9-38)52(63)64)39-10-14-42(15-11-39)54-28-30-57(31-29-54)51(62)56-22-20-36(21-23-56)34-53-24-26-55(27-25-53)43-16-18-46-40(32-43)35-58(50(46)61)47-19-17-44(59)33-48(47)60/h3-16,18,32,36,47,63-64H,2,17,19-31,33-35H2,1H3/b49-45+.
What are the key properties of [4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid?
[4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid has a molecular weight of 862.88 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1-[4-[4-[4-[[4-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid is sourced from PubChem (CID 167683974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).