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

C78H78BrN11O10 — CID 158490187

IUPACbis(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
SMILESCN(Cc1ccccc1)c1ccnc(C(=O)N(O)Cc2ccccc2)c1.CN(Cc1ccccc1)c1ccnc(C(=O)N(O)Cc2ccccc2)c1.CN(Cc1ccccc1)c1ccnc(C(=O)O)c1.COC(=O)c1cc(Br)ccn1.COC(=O)c1cc(N(C)Cc2ccccc2)ccn1
InChIInChI=1S/2C21H21N3O2.C15H16N2O2.C14H14N2O2.C7H6BrNO2/c2*1-23(15-17-8-4-2-5-9-17)19-12-13-22-20(14-19)21(25)24(26)16-18-10-6-3-7-11-18;1-17(11-12-6-4-3-5-7-12)13-8-9-16-14(10-13)15(18)19-2;1-16(10-11-5-3-2-4-6-11)12-7-8-15-13(9-12)14(17)18;1-11-7(10)6-4-5(8)2-3-9-6/h2*2-14,26H,15-16H2,1H3;3-10H,11H2,1-2H3;2-9H,10H2,1H3,(H,17,18);2-4H,1H3
InChIKeyHIPIBCWROBCAKX-UHFFFAOYSA-N
MW1409.45 g/mol
LogP14.05
Rot. Bonds21

About 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

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 (PubChem CID 158490187) has the molecular formula C78H78BrN11O10 and a molecular weight of 1409.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID158490187
Molecular FormulaC78H78BrN11O10
Molecular Weight1409.45 g/mol
Exact Mass1407.51
IUPAC Namebis(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
SMILESCN(Cc1ccccc1)c1ccnc(C(=O)N(O)Cc2ccccc2)c1.CN(Cc1ccccc1)c1ccnc(C(=O)N(O)Cc2ccccc2)c1.CN(Cc1ccccc1)c1ccnc(C(=O)O)c1.COC(=O)c1cc(Br)ccn1.COC(=O)c1cc(N(C)Cc2ccccc2)ccn1
InChIInChI=1S/2C21H21N3O2.C15H16N2O2.C14H14N2O2.C7H6BrNO2/c2*1-23(15-17-8-4-2-5-9-17)19-12-13-22-20(14-19)21(25)24(26)16-18-10-6-3-7-11-18;1-17(11-12-6-4-3-5-7-12)13-8-9-16-14(10-13)15(18)19-2;1-16(10-11-5-3-2-4-6-11)12-7-8-15-13(9-12)14(17)18;1-11-7(10)6-4-5(8)2-3-9-6/h2*2-14,26H,15-16H2,1H3;3-10H,11H2,1-2H3;2-9H,10H2,1H3,(H,17,18);2-4H,1H3
InChIKeyHIPIBCWROBCAKX-UHFFFAOYSA-N
XLogP14.05
TPSA248.39 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.45
LogP ≤ 514.05
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

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
sodium;4-bromo-2-ethylpyridine;(4-bromo-2-pyridinyl)methanol;N-[(4-bromo-2-pyridinyl)methyl]-N-formylformamide;3-(4-bromo-2-pyridinyl)propanal;diformylazanide;methyl 4-bromopyridine-2-carboxylate
CID 158046657
benzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
CID 158403197
bis(N-hydroxy-4-morpholin-4-ylpyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-4-morpholin-4-ylpyridine-2-carboxamide;4-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride
CID 158593652
bis(4-benzamido-N-hydroxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-benzamidopyridine-2-carboxylate
CID 158702726
4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;4-azido-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-hydroxypyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;3,4-dihydro-2H-pyran
CID 158762240
3-Bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate
CID 158858402
5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid
CID 158981910
bis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid
CID 159275601
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
5-Bromopyridine-2-carboxylic acid;tert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methylamino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(5-pent-1-ynylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;pent-1-yne
CID 159763819
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 159783155

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1ccccc1)c1ccnc(C(=O)N(O)Cc2ccccc2)c1.CN(Cc1ccccc1)c1ccnc(C(=O)N(O)Cc2ccccc2)c1.CN(Cc1ccccc1)c1ccnc(C(=O)O)c1.COC(=O)c1cc(Br)ccn1.COC(=O)c1cc(N(C)Cc2ccccc2)ccn1.
What is the InChIKey of 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?
The InChIKey is HIPIBCWROBCAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21N3O2.C15H16N2O2.C14H14N2O2.C7H6BrNO2/c2*1-23(15-17-8-4-2-5-9-17)19-12-13-22-20(14-19)21(25)24(26)16-18-10-6-3-7-11-18;1-17(11-12-6-4-3-5-7-12)13-8-9-16-14(10-13)15(18)19-2;1-16(10-11-5-3-2-4-6-11)12-7-8-15-13(9-12)14(17)18;1-11-7(10)6-4-5(8)2-3-9-6/h2*2-14,26H,15-16H2,1H3;3-10H,11H2,1-2H3;2-9H,10H2,1H3,(H,17,18);2-4H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1409.45 g/mol, XLogP of 14.05, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158490187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).