anisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole

C211H278F4N24O16S3 — CID 158898165

IUPACanisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole
SMILESCC(C)=NNC(N)=O.CC(C)=O.CC1=NCc2cc(C)ccc21.CN1CC[C@@H](O)C1.CNCCO.CNc1ccccc1.COc1cc(C)cs1.COc1ccccc1.Cc1ccc(C(=O)N2CCN(C)CC2)cc1.Cc1ccc(C(=O)N2CCN(CCO)CC2)cc1.Cc1ccc(C(=O)N2CC[C@@H](O)C2)cc1.Cc1ccc(C(C)(C)O)c(F)c1.Cc1ccc(C)s1.Cc1ccc(F)cc1.Cc1ccc(N)cc1.Cc1ccc(N)nc1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(C)nn(C)c2c1.Cc1ccc2c(c1)CC=C2.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1cccc(F)c1.Cc1cccc(N(C)C)c1.Cc1ccccc1F.Cc1cnc(C)nc1.Cc1cnn(CCN2CCOCC2)c1.Cc1csc(C)c1
InChIInChI=1S/C14H20N2O2.C13H18N2O.C12H15NO2.C10H13FO.C10H17N3O.C10H12N2.C10H11N.C10H10.C9H9N.C9H13N.C9H10O.C8H8O2.3C7H7F.2C7H9N.C7H8O.2C6H8N2.C6H8OS.2C6H8S.C5H11NO.C4H9N3O.C3H9NO.C3H6O/c1-12-2-4-13(5-3-12)14(18)16-8-6-15(7-9-16)10-11-17;1-11-3-5-12(6-4-11)13(16)15-9-7-14(2)8-10-15;1-9-2-4-10(5-3-9)12(15)13-7-6-11(14)8-13;1-7-4-5-8(9(11)6-7)10(2,3)12;1-10-8-11-13(9-10)3-2-12-4-6-14-7-5-12;1-7-4-5-9-8(2)11-12(3)10(9)6-7;1-7-3-4-10-8(2)11-6-9(10)5-7;1-8-5-6-9-3-2-4-10(9)7-8;1-7-2-3-9-8(6-7)4-5-10-9;1-8-5-4-6-9(7-8)10(2)3;1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;2*1-8-7-5-3-2-4-6-7;1-5-3-7-6(2)8-4-5;1-5-2-3-6(7)8-4-5;1-5-3-6(7-2)8-4-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;1-6-3-2-5(7)4-6;1-3(2)6-7-4(5)8;1-4-2-3-5;1-3(2)4/h2-5,17H,6-11H2,1H3;3-6H,7-10H2,1-2H3;2-5,11,14H,6-8H2,1H3;4-6,12H,1-3H3;8-9H,2-7H2,1H3;4-6H,1-3H3;3-5H,6H2,1-2H3;2-3,5-7H,4H2,1H3;2-6,10H,1H3;4-7H,1-3H3;2-3,6H,4-5H2,1H3;2-4H,5H2,1H3;3*2-5H,1H3;2-5H,8H2,1H3;2-6,8H,1H3;2-6H,1H3;3-4H,1-2H3;2-4H,1H3,(H2,7,8);3-4H,1-2H3;2*3-4H,1-2H3;5,7H,2-4H2,1H3;1-2H3,(H3,5,7,8);4-5H,2-3H2,1H3;1-2H3/t;;11-;;;;;;;;;;;;;;;;;;;;;5-;;;/m..1....................1.../s1
InChIKeyJFCDHVNUJWMSRK-KFJVRKLDSA-N
MW3578.89 g/mol
LogP41.27
Rot. Bonds16

About anisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole

anisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole (PubChem CID 158898165) has the molecular formula C211H278F4N24O16S3 and a molecular weight of 3578.89 g/mol. Its IUPAC name is anisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole.

Molecular Properties

Compound Nameanisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole
PubChem CID158898165
Molecular FormulaC211H278F4N24O16S3
Molecular Weight3578.89 g/mol
Exact Mass3576.08
IUPAC Nameanisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole
SMILESCC(C)=NNC(N)=O.CC(C)=O.CC1=NCc2cc(C)ccc21.CN1CC[C@@H](O)C1.CNCCO.CNc1ccccc1.COc1cc(C)cs1.COc1ccccc1.Cc1ccc(C(=O)N2CCN(C)CC2)cc1.Cc1ccc(C(=O)N2CCN(CCO)CC2)cc1.Cc1ccc(C(=O)N2CC[C@@H](O)C2)cc1.Cc1ccc(C(C)(C)O)c(F)c1.Cc1ccc(C)s1.Cc1ccc(F)cc1.Cc1ccc(N)cc1.Cc1ccc(N)nc1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(C)nn(C)c2c1.Cc1ccc2c(c1)CC=C2.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1cccc(F)c1.Cc1cccc(N(C)C)c1.Cc1ccccc1F.Cc1cnc(C)nc1.Cc1cnn(CCN2CCOCC2)c1.Cc1csc(C)c1
InChIInChI=1S/C14H20N2O2.C13H18N2O.C12H15NO2.C10H13FO.C10H17N3O.C10H12N2.C10H11N.C10H10.C9H9N.C9H13N.C9H10O.C8H8O2.3C7H7F.2C7H9N.C7H8O.2C6H8N2.C6H8OS.2C6H8S.C5H11NO.C4H9N3O.C3H9NO.C3H6O/c1-12-2-4-13(5-3-12)14(18)16-8-6-15(7-9-16)10-11-17;1-11-3-5-12(6-4-11)13(16)15-9-7-14(2)8-10-15;1-9-2-4-10(5-3-9)12(15)13-7-6-11(14)8-13;1-7-4-5-8(9(11)6-7)10(2,3)12;1-10-8-11-13(9-10)3-2-12-4-6-14-7-5-12;1-7-4-5-9-8(2)11-12(3)10(9)6-7;1-7-3-4-10-8(2)11-6-9(10)5-7;1-8-5-6-9-3-2-4-10(9)7-8;1-7-2-3-9-8(6-7)4-5-10-9;1-8-5-4-6-9(7-8)10(2)3;1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;2*1-8-7-5-3-2-4-6-7;1-5-3-7-6(2)8-4-5;1-5-2-3-6(7)8-4-5;1-5-3-6(7-2)8-4-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;1-6-3-2-5(7)4-6;1-3(2)6-7-4(5)8;1-4-2-3-5;1-3(2)4/h2-5,17H,6-11H2,1H3;3-6H,7-10H2,1-2H3;2-5,11,14H,6-8H2,1H3;4-6,12H,1-3H3;8-9H,2-7H2,1H3;4-6H,1-3H3;3-5H,6H2,1-2H3;2-3,5-7H,4H2,1H3;2-6,10H,1H3;4-7H,1-3H3;2-3,6H,4-5H2,1H3;2-4H,5H2,1H3;3*2-5H,1H3;2-5H,8H2,1H3;2-6,8H,1H3;2-6H,1H3;3-4H,1-2H3;2-4H,1H3,(H2,7,8);3-4H,1-2H3;2*3-4H,1-2H3;5,7H,2-4H2,1H3;1-2H3,(H3,5,7,8);4-5H,2-3H2,1H3;1-2H3/t;;11-;;;;;;;;;;;;;;;;;;;;;5-;;;/m..1....................1.../s1
InChIKeyJFCDHVNUJWMSRK-KFJVRKLDSA-N
XLogP41.27
TPSA496.77 Ų
H-Bond Donors12
H-Bond Acceptors37
Rotatable Bonds16
Heavy Atoms258
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003578.89
LogP ≤ 541.27
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze anisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole with MolForge

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Related Compounds

tert-butyl 4-(4-methylpyrazol-1-yl)piperidine-1-carboxylate;2-chloro-4-methylpyridine;4,5-dimethyl-1H-pyrazole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methyl-2-piperidin-1-ylpyridine;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;3-methylpyridine;4-(5-methyl-2-pyridinyl)morpholine;5-methylpyrimidin-2-amine;bis(4-methyl-5-(trifluoromethyl)-1H-pyrazole);N,N,3-trimethylaniline;3,4,5-trimethyl-1H-pyrazole
CID 157153901
3-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;[2,3-dimethoxy-5-[3-[3-(methylsulfonylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanol;4-(3,4-dimethoxyphenyl)-3-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[2-(dimethylamino)ethyl]-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;[2-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]methanol
CID 157231805
3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
CID 157377929
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-5,6-dimethyl-1H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;7-tert-butyl-6-methyl-1H-indazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 157437972
3-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;[2,3-dimethoxy-5-[3-[3-(methylsulfonylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanol;4-(3,4-dimethoxyphenyl)-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine;N-[2-(dimethylamino)ethyl]-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;[2-(hydroxymethyl)-3-methoxy-5-[4-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methanol;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;[2-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]methanol
CID 157490488
3-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;[2,3-dimethoxy-5-[3-[3-(methylsulfonylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanol;4-(3,4-dimethoxyphenyl)-3-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[2-(dimethylamino)ethyl]-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;[2-(hydroxymethyl)-3-methoxy-5-[4-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methanol;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;[2-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]methanol
CID 158015339
3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
CID 158067006
2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
CID 158410541
CID 159031131
CID 159031131
tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;2-chloro-4-methylpyridine;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-isoindole;4,5-dimethyl-1H-pyrazole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;1,4-dimethyl-5-(trifluoromethyl)pyrazole;bis(4,5-dimethyl-3-(trifluoromethyl)-1H-pyrazole);3-ethyl-6-methyl-1H-isoindole;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;3-methyl-1H-indole;6-methyl-1H-isoindole;5-methyl-2-piperidin-1-ylpyridine;3-methylpyridine;4-(5-methyl-2-pyridinyl)morpholine;bis(4-methyl-5-(trifluoromethyl)-1H-pyrazole);bis(1,3,4,5-tetramethylpyrazole);1,3,6-trimethyl-1H-isoindole;1,3,4-trimethylpyrazole;1,4,5-trimethylpyrazole;bis(3,4,5-trimethyl-1H-pyrazole);1,3,4-trimethyl-5-(trifluoromethyl)pyrazole
CID 159232164
CID 159998290
CID 159998290
3-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;[2,3-dimethoxy-5-[3-[3-(methylsulfonylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanol;4-(3,4-dimethoxyphenyl)-3-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[2-(dimethylamino)ethyl]-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;[2-(hydroxymethyl)-3-methoxy-5-[4-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methanol;[2-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]methanol
CID 160261155

Frequently Asked Questions

What is the IUPAC name of anisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole?
The IUPAC name of anisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole (CID 158898165) is anisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole.
What is the SMILES notation for anisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole?
The canonical SMILES for anisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole is CC(C)=NNC(N)=O.CC(C)=O.CC1=NCc2cc(C)ccc21.CN1CC[C@@H](O)C1.CNCCO.CNc1ccccc1.COc1cc(C)cs1.COc1ccccc1.Cc1ccc(C(=O)N2CCN(C)CC2)cc1.Cc1ccc(C(=O)N2CCN(CCO)CC2)cc1.Cc1ccc(C(=O)N2CC[C@@H](O)C2)cc1.Cc1ccc(C(C)(C)O)c(F)c1.Cc1ccc(C)s1.Cc1ccc(F)cc1.Cc1ccc(N)cc1.Cc1ccc(N)nc1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(C)nn(C)c2c1.Cc1ccc2c(c1)CC=C2.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1cccc(F)c1.Cc1cccc(N(C)C)c1.Cc1ccccc1F.Cc1cnc(C)nc1.Cc1cnn(CCN2CCOCC2)c1.Cc1csc(C)c1.
What is the InChIKey of anisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole?
The InChIKey is JFCDHVNUJWMSRK-KFJVRKLDSA-N. The full InChI is InChI=1S/C14H20N2O2.C13H18N2O.C12H15NO2.C10H13FO.C10H17N3O.C10H12N2.C10H11N.C10H10.C9H9N.C9H13N.C9H10O.C8H8O2.3C7H7F.2C7H9N.C7H8O.2C6H8N2.C6H8OS.2C6H8S.C5H11NO.C4H9N3O.C3H9NO.C3H6O/c1-12-2-4-13(5-3-12)14(18)16-8-6-15(7-9-16)10-11-17;1-11-3-5-12(6-4-11)13(16)15-9-7-14(2)8-10-15;1-9-2-4-10(5-3-9)12(15)13-7-6-11(14)8-13;1-7-4-5-8(9(11)6-7)10(2,3)12;1-10-8-11-13(9-10)3-2-12-4-6-14-7-5-12;1-7-4-5-9-8(2)11-12(3)10(9)6-7;1-7-3-4-10-8(2)11-6-9(10)5-7;1-8-5-6-9-3-2-4-10(9)7-8;1-7-2-3-9-8(6-7)4-5-10-9;1-8-5-4-6-9(7-8)10(2)3;1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;2*1-8-7-5-3-2-4-6-7;1-5-3-7-6(2)8-4-5;1-5-2-3-6(7)8-4-5;1-5-3-6(7-2)8-4-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;1-6-3-2-5(7)4-6;1-3(2)6-7-4(5)8;1-4-2-3-5;1-3(2)4/h2-5,17H,6-11H2,1H3;3-6H,7-10H2,1-2H3;2-5,11,14H,6-8H2,1H3;4-6,12H,1-3H3;8-9H,2-7H2,1H3;4-6H,1-3H3;3-5H,6H2,1-2H3;2-3,5-7H,4H2,1H3;2-6,10H,1H3;4-7H,1-3H3;2-3,6H,4-5H2,1H3;2-4H,5H2,1H3;3*2-5H,1H3;2-5H,8H2,1H3;2-6,8H,1H3;2-6H,1H3;3-4H,1-2H3;2-4H,1H3,(H2,7,8);3-4H,1-2H3;2*3-4H,1-2H3;5,7H,2-4H2,1H3;1-2H3,(H3,5,7,8);4-5H,2-3H2,1H3;1-2H3/t;;11-;;;;;;;;;;;;;;;;;;;;;5-;;;/m..1....................1.../s1.
What are the key properties of anisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole?
anisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole has a molecular weight of 3578.89 g/mol, XLogP of 41.27, 16 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;propan-2-one;(propan-2-ylideneamino)urea;N,N,3-trimethylaniline;1,3,6-trimethylindazole is sourced from PubChem (CID 158898165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).