benzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol

C108H123N13O20 — CID 159767254

IUPACbenzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol
SMILESCCCCCCOC(=O)c1cccnc1.CCCCOC(=O)c1cccnc1.CCN(Cc1ccncc1)C(=O)C(=O)c1ccccc1.CCOC(=O)CC(=O)c1ccncc1.CCOC(=O)Cc1ccncc1.O=C(NCCO)c1ccncc1.O=C(OCc1ccccc1)c1cccnc1.O=C(c1ccccc1)c1cccnc1.O=C(c1ccncc1)N(CCO)CCO.OCCCc1cccnc1
InChIInChI=1S/C16H16N2O2.C13H11NO2.C12H17NO2.C12H9NO.C10H14N2O3.C10H11NO3.C10H13NO2.C9H11NO2.C8H10N2O2.C8H11NO/c1-2-18(12-13-8-10-17-11-9-13)16(20)15(19)14-6-4-3-5-7-14;15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11;1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11;14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11;13-7-5-12(6-8-14)10(15)9-1-3-11-4-2-9;1-2-14-10(13)7-9(12)8-3-5-11-6-4-8;1-2-3-7-13-10(12)9-5-4-6-11-8-9;1-2-12-9(11)7-8-3-5-10-6-4-8;11-6-5-10-8(12)7-1-3-9-4-2-7;10-6-2-4-8-3-1-5-9-7-8/h3-11H,2,12H2,1H3;1-9H,10H2;6-8,10H,2-5,9H2,1H3;1-9H;1-4,13-14H,5-8H2;3-6H,2,7H2,1H3;4-6,8H,2-3,7H2,1H3;3-6H,2,7H2,1H3;1-4,11H,5-6H2,(H,10,12);1,3,5,7,10H,2,4,6H2
InChIKeyNFQVCNZXLYQPSL-UHFFFAOYSA-N
MW1923.24 g/mol
LogP14.64
Rot. Bonds38

About benzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol

benzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol (PubChem CID 159767254) has the molecular formula C108H123N13O20 and a molecular weight of 1923.24 g/mol. Its IUPAC name is benzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol.

Molecular Properties

Compound Namebenzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol
PubChem CID159767254
Molecular FormulaC108H123N13O20
Molecular Weight1923.24 g/mol
Exact Mass1921.90
IUPAC Namebenzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol
SMILESCCCCCCOC(=O)c1cccnc1.CCCCOC(=O)c1cccnc1.CCN(Cc1ccncc1)C(=O)C(=O)c1ccccc1.CCOC(=O)CC(=O)c1ccncc1.CCOC(=O)Cc1ccncc1.O=C(NCCO)c1ccncc1.O=C(OCc1ccccc1)c1cccnc1.O=C(c1ccccc1)c1cccnc1.O=C(c1ccncc1)N(CCO)CCO.OCCCc1cccnc1
InChIInChI=1S/C16H16N2O2.C13H11NO2.C12H17NO2.C12H9NO.C10H14N2O3.C10H11NO3.C10H13NO2.C9H11NO2.C8H10N2O2.C8H11NO/c1-2-18(12-13-8-10-17-11-9-13)16(20)15(19)14-6-4-3-5-7-14;15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11;1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11;14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11;13-7-5-12(6-8-14)10(15)9-1-3-11-4-2-9;1-2-14-10(13)7-9(12)8-3-5-11-6-4-8;1-2-3-7-13-10(12)9-5-4-6-11-8-9;1-2-12-9(11)7-8-3-5-10-6-4-8;11-6-5-10-8(12)7-1-3-9-4-2-7;10-6-2-4-8-3-1-5-9-7-8/h3-11H,2,12H2,1H3;1-9H,10H2;6-8,10H,2-5,9H2,1H3;1-9H;1-4,13-14H,5-8H2;3-6H,2,7H2,1H3;4-6,8H,2-3,7H2,1H3;3-6H,2,7H2,1H3;1-4,11H,5-6H2,(H,10,12);1,3,5,7,10H,2,4,6H2
InChIKeyNFQVCNZXLYQPSL-UHFFFAOYSA-N
XLogP14.64
TPSA462.25 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds38
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001923.24
LogP ≤ 514.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze benzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol with MolForge

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Related Compounds

Ethyl 2-[5-[3-[[[2-[3,5-bis[2-[[[3-[6-(3-ethoxycarbonyl-2-pyridinyl)pyridine-3-carbonyl]phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridinyl]pyridine-3-carboxylate
CID 88227881
3-[(2S)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
CID 155011708
3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
CID 155011709
6-[[[2-[Bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane
CID 157080560
(2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde
CID 157117863
N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one
CID 157166067
N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;ethyl 3-oxo-3-pyridin-4-ylpropanoate;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;prop-2-enyl pyridine-4-carboxylate;3-pyridin-3-ylpropan-1-ol
CID 157293539
3-Hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
CID 157381820
3-Hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;[3-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 157391314
5-Methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate
CID 157412362
benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)octan-2-yl]carbamate;bis(tert-butyl (7S)-7-amino-8-oxo-8-(pyridin-2-ylmethylamino)octanoate);tert-butyl (7S)-8-oxo-7-(phenylmethoxycarbonylamino)-8-(pyridin-2-ylmethylamino)octanoate;6,7-dihydro-5H-quinolin-8-one;(2S)-8-[(2-methylpropan-2-yl)oxy]-8-oxo-2-(phenylmethoxycarbonylamino)octanoic acid
CID 157535060
[3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;pentachloride
CID 157694943

Frequently Asked Questions

What is the IUPAC name of benzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol?
The IUPAC name of benzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol (CID 159767254) is benzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol.
What is the SMILES notation for benzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol?
The canonical SMILES for benzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol is CCCCCCOC(=O)c1cccnc1.CCCCOC(=O)c1cccnc1.CCN(Cc1ccncc1)C(=O)C(=O)c1ccccc1.CCOC(=O)CC(=O)c1ccncc1.CCOC(=O)Cc1ccncc1.O=C(NCCO)c1ccncc1.O=C(OCc1ccccc1)c1cccnc1.O=C(c1ccccc1)c1cccnc1.O=C(c1ccncc1)N(CCO)CCO.OCCCc1cccnc1.
What is the InChIKey of benzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol?
The InChIKey is NFQVCNZXLYQPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2.C13H11NO2.C12H17NO2.C12H9NO.C10H14N2O3.C10H11NO3.C10H13NO2.C9H11NO2.C8H10N2O2.C8H11NO/c1-2-18(12-13-8-10-17-11-9-13)16(20)15(19)14-6-4-3-5-7-14;15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11;1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11;14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11;13-7-5-12(6-8-14)10(15)9-1-3-11-4-2-9;1-2-14-10(13)7-9(12)8-3-5-11-6-4-8;1-2-3-7-13-10(12)9-5-4-6-11-8-9;1-2-12-9(11)7-8-3-5-10-6-4-8;11-6-5-10-8(12)7-1-3-9-4-2-7;10-6-2-4-8-3-1-5-9-7-8/h3-11H,2,12H2,1H3;1-9H,10H2;6-8,10H,2-5,9H2,1H3;1-9H;1-4,13-14H,5-8H2;3-6H,2,7H2,1H3;4-6,8H,2-3,7H2,1H3;3-6H,2,7H2,1H3;1-4,11H,5-6H2,(H,10,12);1,3,5,7,10H,2,4,6H2.
What are the key properties of benzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol?
benzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol has a molecular weight of 1923.24 g/mol, XLogP of 14.64, 38 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl pyridine-3-carboxylate;N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;N-ethyl-2-oxo-2-phenyl-N-(pyridin-4-ylmethyl)acetamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;3-pyridin-3-ylpropan-1-ol is sourced from PubChem (CID 159767254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).