benzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol

C107H112N14O16 — CID 158379694

IUPACbenzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol
SMILESC=C(C(=O)N(CC)Cc1ccncc1)c1ccccc1.C=Cc1ccncc1.CCCCCCOC(=O)c1cccnc1.CCCCOC(=O)c1cccnc1.COC(=O)CCc1cccnc1.O=C(OCc1ccccc1)c1cccnc1.O=C(c1ccccc1)c1cccnc1.O=C=O.O=C=O.O=CNc1ccncc1.OCCCc1cccnc1.[C-]#[N+]c1ccncc1.c1ccncc1
InChIInChI=1S/C17H18N2O.C13H11NO2.C12H17NO2.C12H9NO.C10H13NO2.C9H11NO2.C8H11NO.C7H7N.C6H6N2O.C6H4N2.C5H5N.2CO2/c1-3-19(13-15-9-11-18-12-10-15)17(20)14(2)16-7-5-4-6-8-16;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;1-2-3-7-13-10(12)9-5-4-6-11-8-9;1-12-9(11)5-4-8-3-2-6-10-7-8;10-6-2-4-8-3-1-5-9-7-8;1-2-7-3-5-8-6-4-7;9-5-8-6-1-3-7-4-2-6;1-7-6-2-4-8-5-3-6;1-2-4-6-5-3-1;2*2-1-3/h4-12H,2-3,13H2,1H3;1-9H,10H2;6-8,10H,2-5,9H2,1H3;1-9H;4-6,8H,2-3,7H2,1H3;2-3,6-7H,4-5H2,1H3;1,3,5,7,10H,2,4,6H2;2-6H,1H2;1-5H,(H,7,8,9);2-5H;1-5H;;
InChIKeyGVQDPZPSZJVUHG-UHFFFAOYSA-N
MW1850.15 g/mol
LogP18.87
Rot. Bonds29

About benzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol

benzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol (PubChem CID 158379694) has the molecular formula C107H112N14O16 and a molecular weight of 1850.15 g/mol. Its IUPAC name is benzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol.

Molecular Properties

Compound Namebenzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol
PubChem CID158379694
Molecular FormulaC107H112N14O16
Molecular Weight1850.15 g/mol
Exact Mass1848.84
IUPAC Namebenzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol
SMILESC=C(C(=O)N(CC)Cc1ccncc1)c1ccccc1.C=Cc1ccncc1.CCCCCCOC(=O)c1cccnc1.CCCCOC(=O)c1cccnc1.COC(=O)CCc1cccnc1.O=C(OCc1ccccc1)c1cccnc1.O=C(c1ccccc1)c1cccnc1.O=C=O.O=C=O.O=CNc1ccncc1.OCCCc1cccnc1.[C-]#[N+]c1ccncc1.c1ccncc1
InChIInChI=1S/C17H18N2O.C13H11NO2.C12H17NO2.C12H9NO.C10H13NO2.C9H11NO2.C8H11NO.C7H7N.C6H6N2O.C6H4N2.C5H5N.2CO2/c1-3-19(13-15-9-11-18-12-10-15)17(20)14(2)16-7-5-4-6-8-16;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;1-2-3-7-13-10(12)9-5-4-6-11-8-9;1-12-9(11)5-4-8-3-2-6-10-7-8;10-6-2-4-8-3-1-5-9-7-8;1-2-7-3-5-8-6-4-7;9-5-8-6-1-3-7-4-2-6;1-7-6-2-4-8-5-3-6;1-2-4-6-5-3-1;2*2-1-3/h4-12H,2-3,13H2,1H3;1-9H,10H2;6-8,10H,2-5,9H2,1H3;1-9H;4-6,8H,2-3,7H2,1H3;2-3,6-7H,4-5H2,1H3;1,3,5,7,10H,2,4,6H2;2-6H,1H2;1-5H,(H,7,8,9);2-5H;1-5H;;
InChIKeyGVQDPZPSZJVUHG-UHFFFAOYSA-N
XLogP18.87
TPSA406.34 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001850.15
LogP ≤ 518.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

3-pyridylmethyl N-[2-[[(1S,2S,4S)-1-benzyl-2-hydroxy-5-phenyl-4-[[2-(3-pyridylmethoxycarbonylamino)benzoyl]amino]pentyl]carbamoyl]phenyl]carbamate
CID 468438
ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;3-(trifluoromethyl)aniline
CID 157240033
ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline
CID 157471461
1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2-methylpropanamide;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;3,3-dimethyl-1-(4-methylphenyl)butan-2-one;2,2-dimethyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2-methylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methyl-1-(oxan-4-yl)propan-1-one;bis(2-methylpentan-3-one);bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;4-(2-methylpropanoyl)cyclohexane-1-carboxylic acid;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one
CID 159130306
1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one
CID 159650054
ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;3-(trifluoromethyl)aniline
CID 160150818
(2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-5-prop-1-en-2-yl-2-[3-(trifluoromethyl)phenyl]pyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;N-[(2S)-2-hydroxypropyl]-4-[[5-prop-1-en-2-yl-2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]amino]pyridine-3-carboxamide;methyl 4-aminopyridine-3-carboxylate;[3-(trifluoromethyl)phenyl]boronic acid
CID 161719831
ethyl 2-chloropyridine-3-carboxylate;ethyl (2R)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;3-(trifluoromethyl)aniline;trioxochromium
CID 162155095
CID 165008963
CID 165008963
Methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167587599
Methane;4-(4-phenylbutyl)piperidine-4-carbonitrile;4-(4-phenylbutyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167634458
Methane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167669886

Frequently Asked Questions

What is the IUPAC name of benzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol?
The IUPAC name of benzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol (CID 158379694) is benzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol.
What is the SMILES notation for benzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol?
The canonical SMILES for benzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol is C=C(C(=O)N(CC)Cc1ccncc1)c1ccccc1.C=Cc1ccncc1.CCCCCCOC(=O)c1cccnc1.CCCCOC(=O)c1cccnc1.COC(=O)CCc1cccnc1.O=C(OCc1ccccc1)c1cccnc1.O=C(c1ccccc1)c1cccnc1.O=C=O.O=C=O.O=CNc1ccncc1.OCCCc1cccnc1.[C-]#[N+]c1ccncc1.c1ccncc1.
What is the InChIKey of benzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol?
The InChIKey is GVQDPZPSZJVUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O.C13H11NO2.C12H17NO2.C12H9NO.C10H13NO2.C9H11NO2.C8H11NO.C7H7N.C6H6N2O.C6H4N2.C5H5N.2CO2/c1-3-19(13-15-9-11-18-12-10-15)17(20)14(2)16-7-5-4-6-8-16;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;1-2-3-7-13-10(12)9-5-4-6-11-8-9;1-12-9(11)5-4-8-3-2-6-10-7-8;10-6-2-4-8-3-1-5-9-7-8;1-2-7-3-5-8-6-4-7;9-5-8-6-1-3-7-4-2-6;1-7-6-2-4-8-5-3-6;1-2-4-6-5-3-1;2*2-1-3/h4-12H,2-3,13H2,1H3;1-9H,10H2;6-8,10H,2-5,9H2,1H3;1-9H;4-6,8H,2-3,7H2,1H3;2-3,6-7H,4-5H2,1H3;1,3,5,7,10H,2,4,6H2;2-6H,1H2;1-5H,(H,7,8,9);2-5H;1-5H;;.
What are the key properties of benzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol?
benzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol has a molecular weight of 1850.15 g/mol, XLogP of 18.87, 29 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol is sourced from PubChem (CID 158379694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).