[(1R)-3-methyl-1-[[2-[4-(4-methylpiperazin-1-yl)-2-oxo-1-pyridinyl]acetyl]amino]butyl]boronic acid

C17H29BN4O4 — CID 71697362

IUPAC[(1R)-3-methyl-1-[[2-[4-(4-methylpiperazin-1-yl)-2-oxo-1-pyridinyl]acetyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)Cn1ccc(N2CCN(C)CC2)cc1=O)B(O)O
InChIInChI=1S/C17H29BN4O4/c1-13(2)10-15(18(25)26)19-16(23)12-22-5-4-14(11-17(22)24)21-8-6-20(3)7-9-21/h4-5,11,13,15,25-26H,6-10,12H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKeyZFTLHTDIDKMMRG-HNNXBMFYSA-N
MW364.26 g/mol
LogP-0.86
Rot. Bonds7

About [(1R)-3-methyl-1-[[2-[4-(4-methylpiperazin-1-yl)-2-oxo-1-pyridinyl]acetyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[2-[4-(4-methylpiperazin-1-yl)-2-oxo-1-pyridinyl]acetyl]amino]butyl]boronic acid (PubChem CID 71697362) has the molecular formula C17H29BN4O4 and a molecular weight of 364.26 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[2-[4-(4-methylpiperazin-1-yl)-2-oxo-1-pyridinyl]acetyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[2-[4-(4-methylpiperazin-1-yl)-2-oxo-1-pyridinyl]acetyl]amino]butyl]boronic acid
PubChem CID71697362
Molecular FormulaC17H29BN4O4
Molecular Weight364.26 g/mol
Exact Mass364.23
IUPAC Name[(1R)-3-methyl-1-[[2-[4-(4-methylpiperazin-1-yl)-2-oxo-1-pyridinyl]acetyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)Cn1ccc(N2CCN(C)CC2)cc1=O)B(O)O
InChIInChI=1S/C17H29BN4O4/c1-13(2)10-15(18(25)26)19-16(23)12-22-5-4-14(11-17(22)24)21-8-6-20(3)7-9-21/h4-5,11,13,15,25-26H,6-10,12H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKeyZFTLHTDIDKMMRG-HNNXBMFYSA-N
XLogP-0.86
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [(1R)-3-methyl-1-[[2-[4-(4-methylpiperazin-1-yl)-2-oxo-1-pyridinyl]acetyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[2-[4-(4-methylpiperazin-1-yl)-2-oxo-1-pyridinyl]acetyl]amino]butyl]boronic acid (CID 71697362) is [(1R)-3-methyl-1-[[2-[4-(4-methylpiperazin-1-yl)-2-oxo-1-pyridinyl]acetyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[2-[4-(4-methylpiperazin-1-yl)-2-oxo-1-pyridinyl]acetyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[2-[4-(4-methylpiperazin-1-yl)-2-oxo-1-pyridinyl]acetyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)Cn1ccc(N2CCN(C)CC2)cc1=O)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[2-[4-(4-methylpiperazin-1-yl)-2-oxo-1-pyridinyl]acetyl]amino]butyl]boronic acid?
The InChIKey is ZFTLHTDIDKMMRG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29BN4O4/c1-13(2)10-15(18(25)26)19-16(23)12-22-5-4-14(11-17(22)24)21-8-6-20(3)7-9-21/h4-5,11,13,15,25-26H,6-10,12H2,1-3H3,(H,19,23)/t15-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[2-[4-(4-methylpiperazin-1-yl)-2-oxo-1-pyridinyl]acetyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[2-[4-(4-methylpiperazin-1-yl)-2-oxo-1-pyridinyl]acetyl]amino]butyl]boronic acid has a molecular weight of 364.26 g/mol, XLogP of -0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[2-[4-(4-methylpiperazin-1-yl)-2-oxo-1-pyridinyl]acetyl]amino]butyl]boronic acid is sourced from PubChem (CID 71697362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).