(E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone

C95H122N14O16 — CID 158009890

IUPAC(E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(CCN2CCCC2)nc1.CCc1ccc(/C=C/CC(=O)O)cn1.Cc1ccc(/C=C/CC(=O)O)cn1.O=C(O)C/C=C/c1ccc(CCN2CCCC2)nc1.O=C(O)C/C=C/c1cccnc1.O=C(O)c1ccc(CCN2CCCCC2)nc1.O=C(O)c1ccc(CCN2CCNCC2)nc1.O=C(O)c1ccc(CCN2CCOCC2)nc1
InChIInChI=1S/C15H20N2O2.C13H18N2O2.C13H18N2O.C12H17N3O2.C12H16N2O3.C11H13NO2.C10H11NO2.C9H9NO2/c18-15(19)5-3-4-13-6-7-14(16-12-13)8-11-17-9-1-2-10-17;16-13(17)11-4-5-12(14-10-11)6-9-15-7-2-1-3-8-15;1-11(16)12-4-5-13(14-10-12)6-9-15-7-2-3-8-15;16-12(17)10-1-2-11(14-9-10)3-6-15-7-4-13-5-8-15;15-12(16)10-1-2-11(13-9-10)3-4-14-5-7-17-8-6-14;1-2-10-7-6-9(8-12-10)4-3-5-11(13)14;1-8-5-6-9(7-11-8)3-2-4-10(12)13;11-9(12)5-1-3-8-4-2-6-10-7-8/h3-4,6-7,12H,1-2,5,8-11H2,(H,18,19);4-5,10H,1-3,6-9H2,(H,16,17);4-5,10H,2-3,6-9H2,1H3;1-2,9,13H,3-8H2,(H,16,17);1-2,9H,3-8H2,(H,15,16);3-4,6-8H,2,5H2,1H3,(H,13,14);2-3,5-7H,4H2,1H3,(H,12,13);1-4,6-7H,5H2,(H,11,12)/b4-3+;;;;;4-3+;3-2+;3-1+
InChIKeyFETFBKUPQORHNI-PISBHRPFSA-N
MW1716.10 g/mol
LogP12.40
Rot. Bonds32

About (E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone

(E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone (PubChem CID 158009890) has the molecular formula C95H122N14O16 and a molecular weight of 1716.10 g/mol. Its IUPAC name is (E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name(E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone
PubChem CID158009890
Molecular FormulaC95H122N14O16
Molecular Weight1716.10 g/mol
Exact Mass1714.92
IUPAC Name(E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(CCN2CCCC2)nc1.CCc1ccc(/C=C/CC(=O)O)cn1.Cc1ccc(/C=C/CC(=O)O)cn1.O=C(O)C/C=C/c1ccc(CCN2CCCC2)nc1.O=C(O)C/C=C/c1cccnc1.O=C(O)c1ccc(CCN2CCCCC2)nc1.O=C(O)c1ccc(CCN2CCNCC2)nc1.O=C(O)c1ccc(CCN2CCOCC2)nc1
InChIInChI=1S/C15H20N2O2.C13H18N2O2.C13H18N2O.C12H17N3O2.C12H16N2O3.C11H13NO2.C10H11NO2.C9H9NO2/c18-15(19)5-3-4-13-6-7-14(16-12-13)8-11-17-9-1-2-10-17;16-13(17)11-4-5-12(14-10-11)6-9-15-7-2-1-3-8-15;1-11(16)12-4-5-13(14-10-12)6-9-15-7-2-3-8-15;16-12(17)10-1-2-11(14-9-10)3-6-15-7-4-13-5-8-15;15-12(16)10-1-2-11(13-9-10)3-4-14-5-7-17-8-6-14;1-2-10-7-6-9(8-12-10)4-3-5-11(13)14;1-8-5-6-9(7-11-8)3-2-4-10(12)13;11-9(12)5-1-3-8-4-2-6-10-7-8/h3-4,6-7,12H,1-2,5,8-11H2,(H,18,19);4-5,10H,1-3,6-9H2,(H,16,17);4-5,10H,2-3,6-9H2,1H3;1-2,9,13H,3-8H2,(H,16,17);1-2,9H,3-8H2,(H,15,16);3-4,6-8H,2,5H2,1H3,(H,13,14);2-3,5-7H,4H2,1H3,(H,12,13);1-4,6-7H,5H2,(H,11,12)/b4-3+;;;;;4-3+;3-2+;3-1+
InChIKeyFETFBKUPQORHNI-PISBHRPFSA-N
XLogP12.40
TPSA418.75 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001716.10
LogP ≤ 512.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Analyze (E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 157179564
(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
CID 157683968
(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
CID 157683970
tert-butyl (2S,3R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-hydroxypyrrolidine-1-carboxylate;4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 157720800
tert-butyl (2S,3R,5S)-5-[3-[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 158455047
methane;6-pyrazin-2-ylpyridine-3-carboxylic acid;6-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-3-carboxamide;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine
CID 159136642
tert-butyl (4R)-2-[3-[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 160143667
tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 160143669
ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 160586463
6-Ethenylpyridine-3-carboxylic acid;2-(6-ethenyl-3-pyridinyl)acetic acid;(6-ethenyl-3-pyridinyl)methanamine;2-[2-[(6-ethenyl-3-pyridinyl)methylamino]-2-oxoethoxy]acetic acid;3-(6-ethenyl-3-pyridinyl)propanoic acid;2-ethenyl-5-(trifluoromethyl)pyridine-4-carboxylic acid;6-ethenyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 161267007
6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
CID 167675347
Gadolinium terpyridinate
CID 129814330

Frequently Asked Questions

What is the IUPAC name of (E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone?
The IUPAC name of (E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone (CID 158009890) is (E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for (E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone?
The canonical SMILES for (E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone is CC(=O)c1ccc(CCN2CCCC2)nc1.CCc1ccc(/C=C/CC(=O)O)cn1.Cc1ccc(/C=C/CC(=O)O)cn1.O=C(O)C/C=C/c1ccc(CCN2CCCC2)nc1.O=C(O)C/C=C/c1cccnc1.O=C(O)c1ccc(CCN2CCCCC2)nc1.O=C(O)c1ccc(CCN2CCNCC2)nc1.O=C(O)c1ccc(CCN2CCOCC2)nc1.
What is the InChIKey of (E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone?
The InChIKey is FETFBKUPQORHNI-PISBHRPFSA-N. The full InChI is InChI=1S/C15H20N2O2.C13H18N2O2.C13H18N2O.C12H17N3O2.C12H16N2O3.C11H13NO2.C10H11NO2.C9H9NO2/c18-15(19)5-3-4-13-6-7-14(16-12-13)8-11-17-9-1-2-10-17;16-13(17)11-4-5-12(14-10-11)6-9-15-7-2-1-3-8-15;1-11(16)12-4-5-13(14-10-12)6-9-15-7-2-3-8-15;16-12(17)10-1-2-11(14-9-10)3-6-15-7-4-13-5-8-15;15-12(16)10-1-2-11(13-9-10)3-4-14-5-7-17-8-6-14;1-2-10-7-6-9(8-12-10)4-3-5-11(13)14;1-8-5-6-9(7-11-8)3-2-4-10(12)13;11-9(12)5-1-3-8-4-2-6-10-7-8/h3-4,6-7,12H,1-2,5,8-11H2,(H,18,19);4-5,10H,1-3,6-9H2,(H,16,17);4-5,10H,2-3,6-9H2,1H3;1-2,9,13H,3-8H2,(H,16,17);1-2,9H,3-8H2,(H,15,16);3-4,6-8H,2,5H2,1H3,(H,13,14);2-3,5-7H,4H2,1H3,(H,12,13);1-4,6-7H,5H2,(H,11,12)/b4-3+;;;;;4-3+;3-2+;3-1+.
What are the key properties of (E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone?
(E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone has a molecular weight of 1716.10 g/mol, XLogP of 12.40, 32 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 158009890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).