6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide

C149H144FN25O20 — CID 159257366

IUPAC6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide
SMILESC=CC(=O)N1CC(N2Cc3c(C(N)=O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(C(N)=O)cc(-c4c(O)cccc4F)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc5ccccc45)nc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4ccc(C(N)=O)cc4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(C(=O)N4CCC(N)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(N4CCCC(N(C)C)C4)cc3C2=O)C1.[C-]#[N+]c1ccc(-c2ccc3c(c2)C(=O)N(C2CN(C(=O)C=C)C2)C3)cc1
InChIInChI=1S/C23H21N5O3.C23H19N3O3.C21H18FN3O4.C21H28N4O2.C21H19N3O3.C21H17N3O2.C19H22N4O3/c1-3-20(29)27-9-14(10-27)28-11-18-15(22(24)30)6-13(7-16(18)23(28)31)21-12(2)4-5-19-17(21)8-25-26-19;1-2-21(28)25-12-16(13-25)26-11-15-7-8-20(24-22(15)23(26)29)19-10-17(27)9-14-5-3-4-6-18(14)19;1-2-18(27)24-8-12(9-24)25-10-15-13(20(23)28)6-11(7-14(15)21(25)29)19-16(22)4-3-5-17(19)26;1-4-20(26)24-13-18(14-24)25-11-15-7-8-16(10-19(15)21(25)27)23-9-5-6-17(12-23)22(2)3;1-2-19(25)23-11-17(12-23)24-10-16-8-7-15(9-18(16)21(24)27)13-3-5-14(6-4-13)20(22)26;1-3-20(25)23-12-18(13-23)24-11-16-5-4-15(10-19(16)21(24)26)14-6-8-17(22-2)9-7-14;1-2-17(24)22-10-15(11-22)23-8-13-4-3-12(7-16(13)19(23)26)18(25)21-6-5-14(20)9-21/h3-8,14H,1,9-11H2,2H3,(H2,24,30)(H,25,26);2-10,16,27H,1,11-13H2;2-7,12,26H,1,8-10H2,(H2,23,28);4,7-8,10,17-18H,1,5-6,9,11-14H2,2-3H3;2-9,17H,1,10-12H2,(H2,22,26);3-10,18H,1,11-13H2;2-4,7,14-15H,1,5-6,8-11,20H2
InChIKeyKWBKOURFARNWCO-UHFFFAOYSA-N
MW2623.94 g/mol
LogP13.44
Rot. Bonds25

About 6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide

6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide (PubChem CID 159257366) has the molecular formula C149H144FN25O20 and a molecular weight of 2623.94 g/mol. Its IUPAC name is 6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide.

Molecular Properties

Compound Name6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide
PubChem CID159257366
Molecular FormulaC149H144FN25O20
Molecular Weight2623.94 g/mol
Exact Mass2622.10
IUPAC Name6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide
SMILESC=CC(=O)N1CC(N2Cc3c(C(N)=O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(C(N)=O)cc(-c4c(O)cccc4F)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc5ccccc45)nc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4ccc(C(N)=O)cc4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(C(=O)N4CCC(N)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(N4CCCC(N(C)C)C4)cc3C2=O)C1.[C-]#[N+]c1ccc(-c2ccc3c(c2)C(=O)N(C2CN(C(=O)C=C)C2)C3)cc1
InChIInChI=1S/C23H21N5O3.C23H19N3O3.C21H18FN3O4.C21H28N4O2.C21H19N3O3.C21H17N3O2.C19H22N4O3/c1-3-20(29)27-9-14(10-27)28-11-18-15(22(24)30)6-13(7-16(18)23(28)31)21-12(2)4-5-19-17(21)8-25-26-19;1-2-21(28)25-12-16(13-25)26-11-15-7-8-20(24-22(15)23(26)29)19-10-17(27)9-14-5-3-4-6-18(14)19;1-2-18(27)24-8-12(9-24)25-10-15-13(20(23)28)6-11(7-14(15)21(25)29)19-16(22)4-3-5-17(19)26;1-4-20(26)24-13-18(14-24)25-11-15-7-8-16(10-19(15)21(25)27)23-9-5-6-17(12-23)22(2)3;1-2-19(25)23-11-17(12-23)24-10-16-8-7-15(9-18(16)21(24)27)13-3-5-14(6-4-13)20(22)26;1-3-20(25)23-12-18(13-23)24-11-16-5-4-15(10-19(16)21(24)26)14-6-8-17(22-2)9-7-14;1-2-17(24)22-10-15(11-22)23-8-13-4-3-12(7-16(13)19(23)26)18(25)21-6-5-14(20)9-21/h3-8,14H,1,9-11H2,2H3,(H2,24,30)(H,25,26);2-10,16,27H,1,11-13H2;2-7,12,26H,1,8-10H2,(H2,23,28);4,7-8,10,17-18H,1,5-6,9,11-14H2,2-3H3;2-9,17H,1,10-12H2,(H2,22,26);3-10,18H,1,11-13H2;2-4,7,14-15H,1,5-6,8-11,20H2
InChIKeyKWBKOURFARNWCO-UHFFFAOYSA-N
XLogP13.44
TPSA552.81 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002623.94
LogP ≤ 513.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide with MolForge

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Related Compounds

6-(3-hydroxynaphthalen-1-yl)-7-methyl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4,5-dihydro-1H-2-benzazepin-3-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-7-(trifluoromethyl)-3H-isoindol-1-one;7-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4,5-dihydro-1H-2-benzazepin-3-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-7-(trifluoromethyl)-3H-isoindol-1-one;7-methyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 157358855
5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one;6-(3-hydroxynaphthalen-1-yl)-7-methyl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-7-(trifluoromethyl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-7-(trifluoromethyl)-3H-isoindol-1-one;1-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one;7-methyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 160367065
N-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide
CID 134413175
4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-ethyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 157159587
3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid
CID 157283261
CID 157748364
CID 157748364
7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;6-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylazetidin-3-yl)indazol-3-one;5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one;2-methyl-5-(5-methyl-1H-indazol-4-yl)-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one
CID 157893207
4-ethyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one
CID 158397306
1-[3-[2-(3-hydroxynaphthalen-1-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1H-indol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 158543226
1-[3-[5-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-2-yl]azetidin-1-yl]prop-2-en-1-one;6-(1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[4-(methylamino)phenyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;3-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;6-(6-oxo-1H-pyridin-2-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 158619480
5-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one;7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-indazol-4-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-indazol-4-yl)amino]-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;2-methyl-6-(5-methyl-1H-indazol-4-yl)-1-(1-prop-2-enoylazetidin-3-yl)indazol-3-one
CID 158791409
6-(2-chloro-5-hydroxyphenyl)-5-fluoro-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-fluoro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxynaphthalen-1-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carbonitrile;6-(3-hydroxynaphthalen-1-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;5-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)isoindole-1,3-dione;N-[2-[5-(5-methyl-1H-indazol-4-yl)-1,3-dihydroisoindol-2-yl]ethyl]prop-2-enamide
CID 158891831

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide?
The IUPAC name of 6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide (CID 159257366) is 6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide.
What is the SMILES notation for 6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide?
The canonical SMILES for 6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide is C=CC(=O)N1CC(N2Cc3c(C(N)=O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(C(N)=O)cc(-c4c(O)cccc4F)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc5ccccc45)nc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4ccc(C(N)=O)cc4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(C(=O)N4CCC(N)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(N4CCCC(N(C)C)C4)cc3C2=O)C1.[C-]#[N+]c1ccc(-c2ccc3c(c2)C(=O)N(C2CN(C(=O)C=C)C2)C3)cc1.
What is the InChIKey of 6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide?
The InChIKey is KWBKOURFARNWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3.C23H19N3O3.C21H18FN3O4.C21H28N4O2.C21H19N3O3.C21H17N3O2.C19H22N4O3/c1-3-20(29)27-9-14(10-27)28-11-18-15(22(24)30)6-13(7-16(18)23(28)31)21-12(2)4-5-19-17(21)8-25-26-19;1-2-21(28)25-12-16(13-25)26-11-15-7-8-20(24-22(15)23(26)29)19-10-17(27)9-14-5-3-4-6-18(14)19;1-2-18(27)24-8-12(9-24)25-10-15-13(20(23)28)6-11(7-14(15)21(25)29)19-16(22)4-3-5-17(19)26;1-4-20(26)24-13-18(14-24)25-11-15-7-8-16(10-19(15)21(25)27)23-9-5-6-17(12-23)22(2)3;1-2-19(25)23-11-17(12-23)24-10-16-8-7-15(9-18(16)21(24)27)13-3-5-14(6-4-13)20(22)26;1-3-20(25)23-12-18(13-23)24-11-16-5-4-15(10-19(16)21(24)26)14-6-8-17(22-2)9-7-14;1-2-17(24)22-10-15(11-22)23-8-13-4-3-12(7-16(13)19(23)26)18(25)21-6-5-14(20)9-21/h3-8,14H,1,9-11H2,2H3,(H2,24,30)(H,25,26);2-10,16,27H,1,11-13H2;2-7,12,26H,1,8-10H2,(H2,23,28);4,7-8,10,17-18H,1,5-6,9,11-14H2,2-3H3;2-9,17H,1,10-12H2,(H2,22,26);3-10,18H,1,11-13H2;2-4,7,14-15H,1,5-6,8-11,20H2.
What are the key properties of 6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide?
6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide has a molecular weight of 2623.94 g/mol, XLogP of 13.44, 25 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide is sourced from PubChem (CID 159257366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).