[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C17H28BN3O4 — CID 56844386

IUPAC[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(=O)N1CCN(c2ccc(B(O)OC(C)(C)C(C)(C)O)cn2)CC1
InChIInChI=1S/C17H28BN3O4/c1-13(22)20-8-10-21(11-9-20)15-7-6-14(12-19-15)18(24)25-17(4,5)16(2,3)23/h6-7,12,23-24H,8-11H2,1-5H3
InChIKeyBXPLYCVSTSVSFB-UHFFFAOYSA-N
MW349.24 g/mol
LogP0.00
Rot. Bonds5

About [6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 56844386) has the molecular formula C17H28BN3O4 and a molecular weight of 349.24 g/mol. Its IUPAC name is [6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID56844386
Molecular FormulaC17H28BN3O4
Molecular Weight349.24 g/mol
Exact Mass349.22
IUPAC Name[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(=O)N1CCN(c2ccc(B(O)OC(C)(C)C(C)(C)O)cn2)CC1
InChIInChI=1S/C17H28BN3O4/c1-13(22)20-8-10-21(11-9-20)15-7-6-14(12-19-15)18(24)25-17(4,5)16(2,3)23/h6-7,12,23-24H,8-11H2,1-5H3
InChIKeyBXPLYCVSTSVSFB-UHFFFAOYSA-N
XLogP0.00
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 56844386) is [6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(=O)N1CCN(c2ccc(B(O)OC(C)(C)C(C)(C)O)cn2)CC1.
What is the InChIKey of [6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is BXPLYCVSTSVSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BN3O4/c1-13(22)20-8-10-21(11-9-20)15-7-6-14(12-19-15)18(24)25-17(4,5)16(2,3)23/h6-7,12,23-24H,8-11H2,1-5H3.
What are the key properties of [6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 349.24 g/mol, XLogP of 0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 56844386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).