[(E)-4-[[2-(6-amino-6-oxohexan-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbut-2-enylidene]borinic acid

C19H24BN3O4 — CID 143502007

IUPAC[(E)-4-[[2-(6-amino-6-oxohexan-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbut-2-enylidene]borinic acid
SMILESCCC(CCC(N)=O)N1C(=O)c2cccc(NC/C(C)=C/C=B/O)c2C1=O
InChIInChI=1S/C19H24BN3O4/c1-3-13(7-8-16(21)24)23-18(25)14-5-4-6-15(17(14)19(23)26)22-11-12(2)9-10-20-27/h4-6,9-10,13,22,27H,3,7-8,11H2,1-2H3,(H2,21,24)/b12-9+
InChIKeyGPWFUPLRAOBYTE-FMIVXFBMSA-N
MW369.23 g/mol
LogP1.10
Rot. Bonds9

About [(E)-4-[[2-(6-amino-6-oxohexan-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbut-2-enylidene]borinic acid

[(E)-4-[[2-(6-amino-6-oxohexan-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbut-2-enylidene]borinic acid (PubChem CID 143502007) has the molecular formula C19H24BN3O4 and a molecular weight of 369.23 g/mol. Its IUPAC name is [(E)-4-[[2-(6-amino-6-oxohexan-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbut-2-enylidene]borinic acid.

Molecular Properties

Compound Name[(E)-4-[[2-(6-amino-6-oxohexan-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbut-2-enylidene]borinic acid
PubChem CID143502007
Molecular FormulaC19H24BN3O4
Molecular Weight369.23 g/mol
Exact Mass369.19
IUPAC Name[(E)-4-[[2-(6-amino-6-oxohexan-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbut-2-enylidene]borinic acid
SMILESCCC(CCC(N)=O)N1C(=O)c2cccc(NC/C(C)=C/C=B/O)c2C1=O
InChIInChI=1S/C19H24BN3O4/c1-3-13(7-8-16(21)24)23-18(25)14-5-4-6-15(17(14)19(23)26)22-11-12(2)9-10-20-27/h4-6,9-10,13,22,27H,3,7-8,11H2,1-2H3,(H2,21,24)/b12-9+
InChIKeyGPWFUPLRAOBYTE-FMIVXFBMSA-N
XLogP1.10
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethane;4-[4-(ethylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 171627716
2-(1-methoxybutan-2-yl)-4-(methylamino)isoindole-1,3-dione
CID 143507804
2-(1-aminopentan-3-yl)benzo[de]isoquinoline-1,3-dione
CID 62651428
N-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 67417651
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-[formyl(hydroxy)amino]propyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 22387259
ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
N-formyl-N-methyl-2-[4-(methylamino)-1,3-dioxoisoindol-2-yl]pentanamide
CID 177003139
tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate
CID 167164151
4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione
CID 143507947
2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 7472002
2-[1,3-dioxo-4-[2-(2-propoxyethoxy)ethylamino]isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 155484544

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[[2-(6-amino-6-oxohexan-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbut-2-enylidene]borinic acid?
The IUPAC name of [(E)-4-[[2-(6-amino-6-oxohexan-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbut-2-enylidene]borinic acid (CID 143502007) is [(E)-4-[[2-(6-amino-6-oxohexan-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbut-2-enylidene]borinic acid.
What is the SMILES notation for [(E)-4-[[2-(6-amino-6-oxohexan-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbut-2-enylidene]borinic acid?
The canonical SMILES for [(E)-4-[[2-(6-amino-6-oxohexan-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbut-2-enylidene]borinic acid is CCC(CCC(N)=O)N1C(=O)c2cccc(NC/C(C)=C/C=B/O)c2C1=O.
What is the InChIKey of [(E)-4-[[2-(6-amino-6-oxohexan-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbut-2-enylidene]borinic acid?
The InChIKey is GPWFUPLRAOBYTE-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H24BN3O4/c1-3-13(7-8-16(21)24)23-18(25)14-5-4-6-15(17(14)19(23)26)22-11-12(2)9-10-20-27/h4-6,9-10,13,22,27H,3,7-8,11H2,1-2H3,(H2,21,24)/b12-9+.
What are the key properties of [(E)-4-[[2-(6-amino-6-oxohexan-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbut-2-enylidene]borinic acid?
[(E)-4-[[2-(6-amino-6-oxohexan-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbut-2-enylidene]borinic acid has a molecular weight of 369.23 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[[2-(6-amino-6-oxohexan-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbut-2-enylidene]borinic acid is sourced from PubChem (CID 143502007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).