deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid

C91H119B4N11O19 — CID 160992311

IUPACdeuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
SMILESCC1(C)OB(c2ccc(CCC(=O)N3CCN(c4ccccn4)CC3)cc2)OC1(C)C.CC1(C)OB(c2ccc(CCC(=O)O)cc2)OC1(C)C.CC1(C)OB(c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)OC1(C)C.O=C(CCc1ccc(B(O)O)cc1)N1CCN(c2ccccn2)CC1.O=C1CCC(=O)N1O.[2H]C#C.c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C24H32BN3O3.C19H24BNO6.C18H22BN3O3.C15H21BO4.C9H13N3.C4H5NO3.C2H2/c1-23(2)24(3,4)31-25(30-23)20-11-8-19(9-12-20)10-13-22(29)28-17-15-27(16-18-28)21-7-5-6-14-26-21;1-18(2)19(3,4)27-20(26-18)14-8-5-13(6-9-14)7-12-17(24)25-21-15(22)10-11-16(21)23;23-18(9-6-15-4-7-16(8-5-15)19(24)25)22-13-11-21(12-14-22)17-3-1-2-10-20-17;1-14(2)15(3,4)20-16(19-14)12-8-5-11(6-9-12)7-10-13(17)18;1-2-4-11-9(3-1)12-7-5-10-6-8-12;6-3-1-2-4(7)5(3)8;1-2/h5-9,11-12,14H,10,13,15-18H2,1-4H3;5-6,8-9H,7,10-12H2,1-4H3;1-5,7-8,10,24-25H,6,9,11-14H2;5-6,8-9H,7,10H2,1-4H3,(H,17,18);1-4,10H,5-8H2;8H,1-2H2;1-2H/i;;;;;;1D
InChIKeyTUUHVDWCAGDBGG-YHUGICHZSA-N
MW1715.27 g/mol
LogP6.50
Rot. Bonds20

About deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid

deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid (PubChem CID 160992311) has the molecular formula C91H119B4N11O19 and a molecular weight of 1715.27 g/mol. Its IUPAC name is deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Namedeuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
PubChem CID160992311
Molecular FormulaC91H119B4N11O19
Molecular Weight1715.27 g/mol
Exact Mass1714.91
IUPAC Namedeuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
SMILESCC1(C)OB(c2ccc(CCC(=O)N3CCN(c4ccccn4)CC3)cc2)OC1(C)C.CC1(C)OB(c2ccc(CCC(=O)O)cc2)OC1(C)C.CC1(C)OB(c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)OC1(C)C.O=C(CCc1ccc(B(O)O)cc1)N1CCN(c2ccccn2)CC1.O=C1CCC(=O)N1O.[2H]C#C.c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C24H32BN3O3.C19H24BNO6.C18H22BN3O3.C15H21BO4.C9H13N3.C4H5NO3.C2H2/c1-23(2)24(3,4)31-25(30-23)20-11-8-19(9-12-20)10-13-22(29)28-17-15-27(16-18-28)21-7-5-6-14-26-21;1-18(2)19(3,4)27-20(26-18)14-8-5-13(6-9-14)7-12-17(24)25-21-15(22)10-11-16(21)23;23-18(9-6-15-4-7-16(8-5-15)19(24)25)22-13-11-21(12-14-22)17-3-1-2-10-20-17;1-14(2)15(3,4)20-16(19-14)12-8-5-11(6-9-12)7-10-13(17)18;1-2-4-11-9(3-1)12-7-5-10-6-8-12;6-3-1-2-4(7)5(3)8;1-2/h5-9,11-12,14H,10,13,15-18H2,1-4H3;5-6,8-9H,7,10-12H2,1-4H3;1-5,7-8,10,24-25H,6,9,11-14H2;5-6,8-9H,7,10H2,1-4H3,(H,17,18);1-4,10H,5-8H2;8H,1-2H2;1-2H/i;;;;;;1D
InChIKeyTUUHVDWCAGDBGG-YHUGICHZSA-N
XLogP6.50
TPSA355.47 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001715.27
LogP ≤ 56.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(3-chloro-4-methylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 17460018
3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
CID 45176521
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 38349515
5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 110772125
1-(4-pyridin-2-ylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 47016242
1-(4-pyridin-2-ylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 9119477
1-(3-oxopiperazin-1-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 127255241
1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride
CID 161439693
3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 110678855
1-piperazin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119402906
3-phenyl-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 56699361
(2,5-dioxopyrrolidin-1-yl) 3-(4-methylphenyl)propanoate
CID 88510244

Frequently Asked Questions

What is the IUPAC name of deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid?
The IUPAC name of deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid (CID 160992311) is deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid?
The canonical SMILES for deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid is CC1(C)OB(c2ccc(CCC(=O)N3CCN(c4ccccn4)CC3)cc2)OC1(C)C.CC1(C)OB(c2ccc(CCC(=O)O)cc2)OC1(C)C.CC1(C)OB(c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)OC1(C)C.O=C(CCc1ccc(B(O)O)cc1)N1CCN(c2ccccn2)CC1.O=C1CCC(=O)N1O.[2H]C#C.c1ccc(N2CCNCC2)nc1.
What is the InChIKey of deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid?
The InChIKey is TUUHVDWCAGDBGG-YHUGICHZSA-N. The full InChI is InChI=1S/C24H32BN3O3.C19H24BNO6.C18H22BN3O3.C15H21BO4.C9H13N3.C4H5NO3.C2H2/c1-23(2)24(3,4)31-25(30-23)20-11-8-19(9-12-20)10-13-22(29)28-17-15-27(16-18-28)21-7-5-6-14-26-21;1-18(2)19(3,4)27-20(26-18)14-8-5-13(6-9-14)7-12-17(24)25-21-15(22)10-11-16(21)23;23-18(9-6-15-4-7-16(8-5-15)19(24)25)22-13-11-21(12-14-22)17-3-1-2-10-20-17;1-14(2)15(3,4)20-16(19-14)12-8-5-11(6-9-12)7-10-13(17)18;1-2-4-11-9(3-1)12-7-5-10-6-8-12;6-3-1-2-4(7)5(3)8;1-2/h5-9,11-12,14H,10,13,15-18H2,1-4H3;5-6,8-9H,7,10-12H2,1-4H3;1-5,7-8,10,24-25H,6,9,11-14H2;5-6,8-9H,7,10H2,1-4H3,(H,17,18);1-4,10H,5-8H2;8H,1-2H2;1-2H/i;;;;;;1D.
What are the key properties of deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid?
deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid has a molecular weight of 1715.27 g/mol, XLogP of 6.50, 20 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 160992311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).