N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid

C48H57BrN8O8 — CID 159536177

IUPACN-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid
SMILESCOC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCCCC2)cn1.O=C(O)c1ccc(N2CCCCC2)cn1.O=C(c1ccc(N2CCCCC2)cn1)N(O)Cc1ccccc1
InChIInChI=1S/C18H21N3O2.C12H16N2O2.C11H14N2O2.C7H6BrNO2/c22-18(21(23)14-15-7-3-1-4-8-15)17-10-9-16(13-19-17)20-11-5-2-6-12-20;1-16-12(15)11-6-5-10(9-13-11)14-7-3-2-4-8-14;14-11(15)10-5-4-9(8-12-10)13-6-2-1-3-7-13;1-11-7(10)6-3-2-5(8)4-9-6/h1,3-4,7-10,13,23H,2,5-6,11-12,14H2;5-6,9H,2-4,7-8H2,1H3;4-5,8H,1-3,6-7H2,(H,14,15);2-4H,1H3
InChIKeyMDPSOVSARMPOOR-UHFFFAOYSA-N
MW953.94 g/mol
LogP8.36
Rot. Bonds9

About N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid

N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid (PubChem CID 159536177) has the molecular formula C48H57BrN8O8 and a molecular weight of 953.94 g/mol. Its IUPAC name is N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid.

Molecular Properties

Compound NameN-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid
PubChem CID159536177
Molecular FormulaC48H57BrN8O8
Molecular Weight953.94 g/mol
Exact Mass952.35
IUPAC NameN-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid
SMILESCOC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCCCC2)cn1.O=C(O)c1ccc(N2CCCCC2)cn1.O=C(c1ccc(N2CCCCC2)cn1)N(O)Cc1ccccc1
InChIInChI=1S/C18H21N3O2.C12H16N2O2.C11H14N2O2.C7H6BrNO2/c22-18(21(23)14-15-7-3-1-4-8-15)17-10-9-16(13-19-17)20-11-5-2-6-12-20;1-16-12(15)11-6-5-10(9-13-11)14-7-3-2-4-8-14;14-11(15)10-5-4-9(8-12-10)13-6-2-1-3-7-13;1-11-7(10)6-3-2-5(8)4-9-6/h1,3-4,7-10,13,23H,2,5-6,11-12,14H2;5-6,9H,2-4,7-8H2,1H3;4-5,8H,1-3,6-7H2,(H,14,15);2-4H,1H3
InChIKeyMDPSOVSARMPOOR-UHFFFAOYSA-N
XLogP8.36
TPSA191.72 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.94
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid with MolForge

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Related Compounds

sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide
CID 158722630
3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate
CID 157281641
2-(2-Amino-5-phenylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 157473886
N-(2-aminoethyl)-4-methylpyridine-2-carboxamide;N-(6-aminohexyl)-4-methylpyridine-2-carboxamide;N-[2-(dimethylamino)ethyl]-4-methylpyridine-2-carboxamide;N,4-dimethylpyridine-2-carboxamide;N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide;4-methyl-N-[2-(methylamino)ethyl]pyridine-2-carboxamide;2-[(4-methylpyridine-2-carbonyl)amino]acetic acid;4-methylpyridine-2-carboxamide;4-methylpyridine-2-carboxylic acid
CID 157625500
5-Bromopyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-isocyanopyridine-2-carboxylate
CID 157700112
3-(bromomethyl)-7-ethyl-5H-quinolin-6-one;tert-butyl 4-[6-(ethylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-ethyl-5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;N-ethyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 157725322
Tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate
CID 157887244
CID 157888668
CID 157888668
4-aminocyclohexane-1,3-dione;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 158037620
5-Bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate
CID 158127479
tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
CID 158250187
3-aminopiperidine-2,6-dione;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 158271643

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid?
The IUPAC name of N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid (CID 159536177) is N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid.
What is the SMILES notation for N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid?
The canonical SMILES for N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid is COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCCCC2)cn1.O=C(O)c1ccc(N2CCCCC2)cn1.O=C(c1ccc(N2CCCCC2)cn1)N(O)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid?
The InChIKey is MDPSOVSARMPOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.C12H16N2O2.C11H14N2O2.C7H6BrNO2/c22-18(21(23)14-15-7-3-1-4-8-15)17-10-9-16(13-19-17)20-11-5-2-6-12-20;1-16-12(15)11-6-5-10(9-13-11)14-7-3-2-4-8-14;14-11(15)10-5-4-9(8-12-10)13-6-2-1-3-7-13;1-11-7(10)6-3-2-5(8)4-9-6/h1,3-4,7-10,13,23H,2,5-6,11-12,14H2;5-6,9H,2-4,7-8H2,1H3;4-5,8H,1-3,6-7H2,(H,14,15);2-4H,1H3.
What are the key properties of N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid?
N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid has a molecular weight of 953.94 g/mol, XLogP of 8.36, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 159536177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).