bis(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

C66H78BrN11O10 — CID 160783767

IUPACbis(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
SMILESCOC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCCCC2)cn1.O=C(O)c1ccc(N2CCCCC2)cn1.O=C(c1ccc(N2CCCCC2)cn1)N(O)Cc1ccccc1.O=C(c1ccc(N2CCCCC2)cn1)N(O)Cc1ccccc1
InChIInChI=1S/2C18H21N3O2.C12H16N2O2.C11H14N2O2.C7H6BrNO2/c2*22-18(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/h2*1,3-4,7-10,13,23H,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
InChIKeySAXVMBVCLMVLCC-UHFFFAOYSA-N
MW1265.32 g/mol
LogP11.47
Rot. Bonds13

About bis(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

bis(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 160783767) has the molecular formula C66H78BrN11O10 and a molecular weight of 1265.32 g/mol. Its IUPAC name is bis(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 Namebis(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 CID160783767
Molecular FormulaC66H78BrN11O10
Molecular Weight1265.32 g/mol
Exact Mass1263.51
IUPAC Namebis(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
SMILESCOC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCCCC2)cn1.O=C(O)c1ccc(N2CCCCC2)cn1.O=C(c1ccc(N2CCCCC2)cn1)N(O)Cc1ccccc1.O=C(c1ccc(N2CCCCC2)cn1)N(O)Cc1ccccc1
InChIInChI=1S/2C18H21N3O2.C12H16N2O2.C11H14N2O2.C7H6BrNO2/c2*22-18(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/h2*1,3-4,7-10,13,23H,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
InChIKeySAXVMBVCLMVLCC-UHFFFAOYSA-N
XLogP11.47
TPSA248.39 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.32
LogP ≤ 511.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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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
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
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
5-[4-(4-Aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate
CID 158452223
bis(N-benzyl-4-[benzyl(methyl)amino]-N-hydroxypyridine-2-carboxamide);4-[benzyl(methyl)amino]pyridine-2-carboxylic acid;methyl 4-[benzyl(methyl)amino]pyridine-2-carboxylate;methyl 4-bromopyridine-2-carboxylate
CID 158490187
Methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
CID 158526359

Frequently Asked Questions

What is the IUPAC name of bis(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 bis(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 160783767) is bis(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 bis(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 bis(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.O=C(c1ccc(N2CCCCC2)cn1)N(O)Cc1ccccc1.
What is the InChIKey of bis(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 SAXVMBVCLMVLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21N3O2.C12H16N2O2.C11H14N2O2.C7H6BrNO2/c2*22-18(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/h2*1,3-4,7-10,13,23H,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 bis(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?
bis(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 1265.32 g/mol, XLogP of 11.47, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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 160783767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).