1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride

C80H121B2Cl2N13O14 — CID 159366141

IUPAC1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride
SMILESC.C.C.C.C.CB(O)N1CCC(=O)CC1.CB(O)N1CCC(C)(O)CC1.CC1(O)CCN(c2ccc([N+](=O)[O-])c(N)n2)CC1.CC1(O)CCN(c2ccc3nc(-c4ccc(OCc5ccccc5)cc4)[nH]c3c2)CC1.CC1(O)CCNCC1.Cl.Nc1nc(Cl)ccc1[N+](=O)[O-].O=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H27N3O2.C14H12O2.C11H16N4O3.C7H16BNO2.C6H12BNO2.C6H13NO.C5H4ClN3O2.5CH4.ClH/c1-26(30)13-15-29(16-14-26)21-9-12-23-24(17-21)28-25(27-23)20-7-10-22(11-8-20)31-18-19-5-3-2-4-6-19;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-11(16)4-6-14(7-5-11)9-3-2-8(15(17)18)10(12)13-9;1-7(10)3-5-9(6-4-7)8(2)11;1-7(10)8-4-2-6(9)3-5-8;1-6(8)2-4-7-5-3-6;6-4-2-1-3(9(10)11)5(7)8-4;;;;;;/h2-12,17,30H,13-16,18H2,1H3,(H,27,28);1-10H,11H2;2-3,16H,4-7H2,1H3,(H2,12,13);10-11H,3-6H2,1-2H3;10H,2-5H2,1H3;7-8H,2-5H2,1H3;1-2H,(H2,7,8);5*1H4;1H
InChIKeyXNUUXHDRROVPGF-UHFFFAOYSA-N
MW1581.45 g/mol
LogP13.81
Rot. Bonds14

About 1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride

1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride (PubChem CID 159366141) has the molecular formula C80H121B2Cl2N13O14 and a molecular weight of 1581.45 g/mol. Its IUPAC name is 1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride.

Molecular Properties

Compound Name1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride
PubChem CID159366141
Molecular FormulaC80H121B2Cl2N13O14
Molecular Weight1581.45 g/mol
Exact Mass1579.87
IUPAC Name1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride
SMILESC.C.C.C.C.CB(O)N1CCC(=O)CC1.CB(O)N1CCC(C)(O)CC1.CC1(O)CCN(c2ccc([N+](=O)[O-])c(N)n2)CC1.CC1(O)CCN(c2ccc3nc(-c4ccc(OCc5ccccc5)cc4)[nH]c3c2)CC1.CC1(O)CCNCC1.Cl.Nc1nc(Cl)ccc1[N+](=O)[O-].O=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H27N3O2.C14H12O2.C11H16N4O3.C7H16BNO2.C6H12BNO2.C6H13NO.C5H4ClN3O2.5CH4.ClH/c1-26(30)13-15-29(16-14-26)21-9-12-23-24(17-21)28-25(27-23)20-7-10-22(11-8-20)31-18-19-5-3-2-4-6-19;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-11(16)4-6-14(7-5-11)9-3-2-8(15(17)18)10(12)13-9;1-7(10)3-5-9(6-4-7)8(2)11;1-7(10)8-4-2-6(9)3-5-8;1-6(8)2-4-7-5-3-6;6-4-2-1-3(9(10)11)5(7)8-4;;;;;;/h2-12,17,30H,13-16,18H2,1H3,(H,27,28);1-10H,11H2;2-3,16H,4-7H2,1H3,(H2,12,13);10-11H,3-6H2,1-2H3;10H,2-5H2,1H3;7-8H,2-5H2,1H3;1-2H,(H2,7,8);5*1H4;1H
InChIKeyXNUUXHDRROVPGF-UHFFFAOYSA-N
XLogP13.81
TPSA391.75 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001581.45
LogP ≤ 513.81
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride with MolForge

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Related Compounds

1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride
CID 157085157
[4-(6-amino-5-nitro-2-pyridinyl)piperazin-1-yl]-methylborinic acid;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;methyl-[4-[2-(4-phenylmethoxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;4-phenylmethoxybenzaldehyde
CID 157233154
[4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine
CID 157489112
[4-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;6-chloro-3-nitropyridin-2-amine;[4-(5,6-diamino-2-pyridinyl)piperidin-1-yl]-methylborinic acid;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;4-phenylmethoxybenzaldehyde
CID 157929626
tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[(5,6-diamino-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yloxy-1H-imidazo[4,5-b]pyridine
CID 158164153
4-(6-amino-5-nitro-2-pyridinyl)piperazin-2-one;6-chloro-3-nitropyridin-2-amine;4-(5,6-diamino-2-pyridinyl)piperazin-2-one;methane;4-phenylmethoxybenzaldehyde;4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-2-one;piperazin-2-one
CID 158564912
6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde
CID 158662410
2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde
CID 159517853
6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-3-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridine;pyridin-3-ylboronic acid
CID 159562109
6-chloro-3-nitropyridin-2-amine;methane;6-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-nitropyridin-2-amine;3-methyl-7-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;4-phenylmethoxybenzaldehyde
CID 159774484
6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde
CID 160531462
CID 160837228
CID 160837228

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride?
The IUPAC name of 1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride (CID 159366141) is 1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride.
What is the SMILES notation for 1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride?
The canonical SMILES for 1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride is C.C.C.C.C.CB(O)N1CCC(=O)CC1.CB(O)N1CCC(C)(O)CC1.CC1(O)CCN(c2ccc([N+](=O)[O-])c(N)n2)CC1.CC1(O)CCN(c2ccc3nc(-c4ccc(OCc5ccccc5)cc4)[nH]c3c2)CC1.CC1(O)CCNCC1.Cl.Nc1nc(Cl)ccc1[N+](=O)[O-].O=Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride?
The InChIKey is XNUUXHDRROVPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2.C14H12O2.C11H16N4O3.C7H16BNO2.C6H12BNO2.C6H13NO.C5H4ClN3O2.5CH4.ClH/c1-26(30)13-15-29(16-14-26)21-9-12-23-24(17-21)28-25(27-23)20-7-10-22(11-8-20)31-18-19-5-3-2-4-6-19;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-11(16)4-6-14(7-5-11)9-3-2-8(15(17)18)10(12)13-9;1-7(10)3-5-9(6-4-7)8(2)11;1-7(10)8-4-2-6(9)3-5-8;1-6(8)2-4-7-5-3-6;6-4-2-1-3(9(10)11)5(7)8-4;;;;;;/h2-12,17,30H,13-16,18H2,1H3,(H,27,28);1-10H,11H2;2-3,16H,4-7H2,1H3,(H2,12,13);10-11H,3-6H2,1-2H3;10H,2-5H2,1H3;7-8H,2-5H2,1H3;1-2H,(H2,7,8);5*1H4;1H.
What are the key properties of 1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride?
1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride has a molecular weight of 1581.45 g/mol, XLogP of 13.81, 14 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride is sourced from PubChem (CID 159366141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).