butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride

C57H91BCl2N16O15 — CID 159164322

IUPACbutan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride
SMILESC1CCOC1.C1CNCCN1.CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CCCCO.CO.Cl.O=BC#CO.O=[N+]([O-])c1ccc(Cl)cn1.O=[N+]([O-])c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C14H20N4O4.C14H22N4O2.C9H12N4O2.C5H3ClN2O2.C4H10N2.C4H8O.C4H10O.C2HBO2.CH4O.ClH/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;14-13(15)9-2-1-8(7-11-9)12-5-3-10-4-6-12;6-4-1-2-5(7-3-4)8(9)10;1-2-6-4-3-5-1;1-2-4-5-3-1;1-2-3-4-5;4-2-1-3-5;1-2;/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16);1-2,7,10H,3-6H2;1-3H;5-6H,1-4H2;1-4H2;5H,2-4H2,1H3;4H;2H,1H3;1H
InChIKeyBHRWMTKTEJYVPJ-UHFFFAOYSA-N
MW1322.17 g/mol
LogP5.92
Rot. Bonds8

About butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride

butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride (PubChem CID 159164322) has the molecular formula C57H91BCl2N16O15 and a molecular weight of 1322.17 g/mol. Its IUPAC name is butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride.

Molecular Properties

Compound Namebutan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride
PubChem CID159164322
Molecular FormulaC57H91BCl2N16O15
Molecular Weight1322.17 g/mol
Exact Mass1320.63
IUPAC Namebutan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride
SMILESC1CCOC1.C1CNCCN1.CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CCCCO.CO.Cl.O=BC#CO.O=[N+]([O-])c1ccc(Cl)cn1.O=[N+]([O-])c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C14H20N4O4.C14H22N4O2.C9H12N4O2.C5H3ClN2O2.C4H10N2.C4H8O.C4H10O.C2HBO2.CH4O.ClH/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;14-13(15)9-2-1-8(7-11-9)12-5-3-10-4-6-12;6-4-1-2-5(7-3-4)8(9)10;1-2-6-4-3-5-1;1-2-4-5-3-1;1-2-3-4-5;4-2-1-3-5;1-2;/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16);1-2,7,10H,3-6H2;1-3H;5-6H,1-4H2;1-4H2;5H,2-4H2,1H3;4H;2H,1H3;1H
InChIKeyBHRWMTKTEJYVPJ-UHFFFAOYSA-N
XLogP5.92
TPSA398.88 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001322.17
LogP ≤ 55.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride with MolForge

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Related Compounds

5-Chloro-2-nitropyridine;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane;2-nitro-5-piperidin-1-ylpyridine;2,2,2-trifluoroacetic acid
CID 167559267
Tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 157836848
Tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(3-chloro-2-oxopropyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-chloro-2-nitropyridine
CID 157906244
Butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride
CID 158140229
2-Chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine
CID 158370654
2-Chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine
CID 159098088
Butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;oxolane;piperazine;hydrochloride
CID 159158749
Butan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride
CID 159166294
1-(5-Amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol
CID 159457958
Butan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride
CID 159485074
tert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine
CID 159627838
Tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine
CID 159718083

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride?
The IUPAC name of butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride (CID 159164322) is butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride.
What is the SMILES notation for butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride?
The canonical SMILES for butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride is C1CCOC1.C1CNCCN1.CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CCCCO.CO.Cl.O=BC#CO.O=[N+]([O-])c1ccc(Cl)cn1.O=[N+]([O-])c1ccc(N2CCNCC2)cn1.
What is the InChIKey of butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride?
The InChIKey is BHRWMTKTEJYVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4.C14H22N4O2.C9H12N4O2.C5H3ClN2O2.C4H10N2.C4H8O.C4H10O.C2HBO2.CH4O.ClH/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;14-13(15)9-2-1-8(7-11-9)12-5-3-10-4-6-12;6-4-1-2-5(7-3-4)8(9)10;1-2-6-4-3-5-1;1-2-4-5-3-1;1-2-3-4-5;4-2-1-3-5;1-2;/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16);1-2,7,10H,3-6H2;1-3H;5-6H,1-4H2;1-4H2;5H,2-4H2,1H3;4H;2H,1H3;1H.
What are the key properties of butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride?
butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride has a molecular weight of 1322.17 g/mol, XLogP of 5.92, 8 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methanol;1-(6-nitro-3-pyridinyl)piperazine;2-oxoboranylethynol;oxolane;piperazine;hydrochloride is sourced from PubChem (CID 159164322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).