3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline

C196H244FN21O3S — CID 158203193

IUPAC3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline
SMILESCC(C)(C)c1c(F)ccc2[nH]ccc12.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1cccc2c(=O)[nH]ccc12.CC(C)(C)c1cccc2cc(N3CCC(C#N)C3)ncc12.CC(C)(C)c1cccc2cc(N3CCCC3)ncc12.CC(C)(C)c1cccc2cc(N3CCCCC3)ncc12.CC(C)(C)c1cccc2cc(N3CCOCC3)ncc12.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1csc2ccccc12.CN(C)c1ccc(N2Cc3cccc(C(C)(C)C)c3CC2=O)cn1.CN1CCN(c2cc3cccc(C(C)(C)C)c3cn2)CC1.Cn1cc2c(C(C)(C)C)cccc2n1
InChIInChI=1S/C20H25N3O.C18H25N3.C18H21N3.C18H24N2.C17H22N2O.C17H22N2.C14H16.C13H15NO.C13H15N.C12H14FN.C12H16N2.C12H15N.C12H14S/c1-20(2,3)17-8-6-7-14-13-23(19(24)11-16(14)17)15-9-10-18(21-12-15)22(4)5;1-18(2,3)16-7-5-6-14-12-17(19-13-15(14)16)21-10-8-20(4)9-11-21;1-18(2,3)16-6-4-5-14-9-17(20-11-15(14)16)21-8-7-13(10-19)12-21;1-18(2,3)16-9-7-8-14-12-17(19-13-15(14)16)20-10-5-4-6-11-20;1-17(2,3)15-6-4-5-13-11-16(18-12-14(13)15)19-7-9-20-10-8-19;1-17(2,3)15-8-6-7-13-11-16(18-12-14(13)15)19-9-4-5-10-19;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)11-6-4-5-10-9(11)7-8-14-12(10)15;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-12(2,3)11-8-6-7-14-10(8)5-4-9(11)13;1-12(2,3)10-6-5-7-11-9(10)8-14(4)13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h6-10,12H,11,13H2,1-5H3;5-7,12-13H,8-11H2,1-4H3;4-6,9,11,13H,7-8,12H2,1-3H3;7-9,12-13H,4-6,10-11H2,1-3H3;4-6,11-12H,7-10H2,1-3H3;6-8,11-12H,4-5,9-10H2,1-3H3;4-10H,1-3H3;4-8H,1-3H3,(H,14,15);4-9H,1-3H3;4-7,14H,1-3H3;5-8H,1-4H3;4-8,13H,1-3H3;4-8H,1-3H3
InChIKeyGBEMKSCEJKUKIE-UHFFFAOYSA-N
MW2993.32 g/mol
LogP47.36
Rot. Bonds7

About 3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline

3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline (PubChem CID 158203193) has the molecular formula C196H244FN21O3S and a molecular weight of 2993.32 g/mol. Its IUPAC name is 3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline.

Molecular Properties

Compound Name3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline
PubChem CID158203193
Molecular FormulaC196H244FN21O3S
Molecular Weight2993.32 g/mol
Exact Mass2990.93
IUPAC Name3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline
SMILESCC(C)(C)c1c(F)ccc2[nH]ccc12.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1cccc2c(=O)[nH]ccc12.CC(C)(C)c1cccc2cc(N3CCC(C#N)C3)ncc12.CC(C)(C)c1cccc2cc(N3CCCC3)ncc12.CC(C)(C)c1cccc2cc(N3CCCCC3)ncc12.CC(C)(C)c1cccc2cc(N3CCOCC3)ncc12.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1csc2ccccc12.CN(C)c1ccc(N2Cc3cccc(C(C)(C)C)c3CC2=O)cn1.CN1CCN(c2cc3cccc(C(C)(C)C)c3cn2)CC1.Cn1cc2c(C(C)(C)C)cccc2n1
InChIInChI=1S/C20H25N3O.C18H25N3.C18H21N3.C18H24N2.C17H22N2O.C17H22N2.C14H16.C13H15NO.C13H15N.C12H14FN.C12H16N2.C12H15N.C12H14S/c1-20(2,3)17-8-6-7-14-13-23(19(24)11-16(14)17)15-9-10-18(21-12-15)22(4)5;1-18(2,3)16-7-5-6-14-12-17(19-13-15(14)16)21-10-8-20(4)9-11-21;1-18(2,3)16-6-4-5-14-9-17(20-11-15(14)16)21-8-7-13(10-19)12-21;1-18(2,3)16-9-7-8-14-12-17(19-13-15(14)16)20-10-5-4-6-11-20;1-17(2,3)15-6-4-5-13-11-16(18-12-14(13)15)19-7-9-20-10-8-19;1-17(2,3)15-8-6-7-13-11-16(18-12-14(13)15)19-9-4-5-10-19;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)11-6-4-5-10-9(11)7-8-14-12(10)15;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-12(2,3)11-8-6-7-14-10(8)5-4-9(11)13;1-12(2,3)10-6-5-7-11-9(10)8-14(4)13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h6-10,12H,11,13H2,1-5H3;5-7,12-13H,8-11H2,1-4H3;4-6,9,11,13H,7-8,12H2,1-3H3;7-9,12-13H,4-6,10-11H2,1-3H3;4-6,11-12H,7-10H2,1-3H3;6-8,11-12H,4-5,9-10H2,1-3H3;4-10H,1-3H3;4-8H,1-3H3,(H,14,15);4-9H,1-3H3;4-7,14H,1-3H3;5-8H,1-4H3;4-8,13H,1-3H3;4-8H,1-3H3
InChIKeyGBEMKSCEJKUKIE-UHFFFAOYSA-N
XLogP47.36
TPSA248.50 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds7
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002993.32
LogP ≤ 547.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline with MolForge

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Launch Full Analysis

Related Compounds

methane;3-methyl-5-propan-2-yl-1H-benzimidazol-2-one;3-methyl-5-propan-2-yl-1,3-benzothiazol-2-one;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;1-methyl-5-propan-2-yl-3H-indol-2-one;3-methyl-6-propan-2-ylisoquinoline;2-methyl-6-propan-2-ylisoquinolin-1-one;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzothiophene;7-propan-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;7-propan-2-yl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;5-propan-2-yl-1,3-dihydroindol-2-one;7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;6-propan-2-yl-1H-indene;6-propan-2-ylisoquinoline;5-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;6-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;6-propan-2-yl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 157114759
N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-(6-fluoro-3-pyridinyl)indazole-4-carboxamide;N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-pyridin-3-ylindazole-4-carboxamide;N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-pyridin-4-ylindazole-4-carboxamide;1-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide;1-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide;1-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide
CID 158867825
1-(6-fluoro-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide;1-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide;1-pyridin-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide;1-pyridin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide;1-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide;1-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide
CID 159250151
CID 159555518
CID 159555518
3-methyl-5-propan-2-yl-1H-benzimidazol-2-one;3-methyl-6-propan-2-yl-1H-benzimidazol-2-one;3-methyl-5-propan-2-yl-1,3-benzothiazol-2-one;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-6-propan-2-ylisoquinoline;2-methyl-6-propan-2-ylisoquinolin-1-one;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzothiophene;7-propan-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;7-propan-2-yl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;5-propan-2-yl-1,3-dihydroindol-2-one;7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;6-propan-2-yl-1H-indene;6-propan-2-ylisoquinoline;5-propan-2-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine;5-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;6-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 160413058
3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;4-tert-butyl-2-methylindazole;1-tert-butylnaphthalene;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;5-tert-butylquinazolin-2-amine;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 163984895
CID 165039752
CID 165039752
3-tert-butyl-1-benzothiophene;8-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)isoquinoline;6-tert-butyl-1H-indole;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline
CID 165051058
N-[5-[3-(7-methyl-4-thiophen-2-yl-1H-indol-2-yl)-7-[2-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydrothiophen-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
CID 145246410
5-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2H-isoquinolin-1-one;1-[3-(1-benzothiophen-3-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-(5-fluoro-1H-indol-4-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-(1H-indol-6-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-(2-methylindazol-4-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-(3-morpholin-4-ylisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-naphthalen-1-yl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;bis(1-[1-(oxan-4-yl)-3-quinolin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone)
CID 157215622
3-tert-butyl-1-benzothiophene;ethane;bis(5-propan-2-yl-2,3-dihydro-1H-indene);4-propan-2-yl-2,3-dihydroinden-1-one;7-propan-2-yl-2,3-dihydroinden-1-one;4-propan-2-yl-2,3-dihydro-1H-indole;4-propan-2-yl-2,3-dihydro-1H-isoindole;6-propan-2-ylimidazo[1,2-a]pyridine;8-propan-2-ylimidazo[1,5-a]pyridine;4-propan-2-yl-1H-indole;bis(5-propan-2-ylisoquinoline);8-propan-2-ylisoquinoline;4-propan-2-ylpyrazolo[1,5-a]pyridine;3-propan-2-ylquinoline;5-propan-2-ylquinoline;7-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline;3-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 157245712
ethane;3-propan-2-yl-1-benzothiophene;bis(5-propan-2-yl-2,3-dihydro-1H-indene);4-propan-2-yl-2,3-dihydroinden-1-one;7-propan-2-yl-2,3-dihydroinden-1-one;4-propan-2-yl-2,3-dihydro-1H-indole;4-propan-2-yl-2,3-dihydro-1H-isoindole;6-propan-2-ylimidazo[1,2-a]pyridine;8-propan-2-ylimidazo[1,5-a]pyridine;4-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;4-propan-2-ylpyrazolo[1,5-c]pyrimidine;3-propan-2-ylquinoline;5-propan-2-ylquinoline;7-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline;3-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 157574120

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline?
The IUPAC name of 3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline (CID 158203193) is 3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline.
What is the SMILES notation for 3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline?
The canonical SMILES for 3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline is CC(C)(C)c1c(F)ccc2[nH]ccc12.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1cccc2c(=O)[nH]ccc12.CC(C)(C)c1cccc2cc(N3CCC(C#N)C3)ncc12.CC(C)(C)c1cccc2cc(N3CCCC3)ncc12.CC(C)(C)c1cccc2cc(N3CCCCC3)ncc12.CC(C)(C)c1cccc2cc(N3CCOCC3)ncc12.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1csc2ccccc12.CN(C)c1ccc(N2Cc3cccc(C(C)(C)C)c3CC2=O)cn1.CN1CCN(c2cc3cccc(C(C)(C)C)c3cn2)CC1.Cn1cc2c(C(C)(C)C)cccc2n1.
What is the InChIKey of 3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline?
The InChIKey is GBEMKSCEJKUKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.C18H25N3.C18H21N3.C18H24N2.C17H22N2O.C17H22N2.C14H16.C13H15NO.C13H15N.C12H14FN.C12H16N2.C12H15N.C12H14S/c1-20(2,3)17-8-6-7-14-13-23(19(24)11-16(14)17)15-9-10-18(21-12-15)22(4)5;1-18(2,3)16-7-5-6-14-12-17(19-13-15(14)16)21-10-8-20(4)9-11-21;1-18(2,3)16-6-4-5-14-9-17(20-11-15(14)16)21-8-7-13(10-19)12-21;1-18(2,3)16-9-7-8-14-12-17(19-13-15(14)16)20-10-5-4-6-11-20;1-17(2,3)15-6-4-5-13-11-16(18-12-14(13)15)19-7-9-20-10-8-19;1-17(2,3)15-8-6-7-13-11-16(18-12-14(13)15)19-9-4-5-10-19;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)11-6-4-5-10-9(11)7-8-14-12(10)15;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-12(2,3)11-8-6-7-14-10(8)5-4-9(11)13;1-12(2,3)10-6-5-7-11-9(10)8-14(4)13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h6-10,12H,11,13H2,1-5H3;5-7,12-13H,8-11H2,1-4H3;4-6,9,11,13H,7-8,12H2,1-3H3;7-9,12-13H,4-6,10-11H2,1-3H3;4-6,11-12H,7-10H2,1-3H3;6-8,11-12H,4-5,9-10H2,1-3H3;4-10H,1-3H3;4-8H,1-3H3,(H,14,15);4-9H,1-3H3;4-7,14H,1-3H3;5-8H,1-4H3;4-8,13H,1-3H3;4-8H,1-3H3.
What are the key properties of 3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline?
3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline has a molecular weight of 2993.32 g/mol, XLogP of 47.36, 7 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;1-(8-tert-butylisoquinolin-3-yl)pyrrolidine-3-carbonitrile;4-tert-butyl-2-methylindazole;8-tert-butyl-3-(4-methylpiperazin-1-yl)isoquinoline;1-tert-butylnaphthalene;8-tert-butyl-3-piperidin-1-ylisoquinoline;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;4-tert-butylquinoline is sourced from PubChem (CID 158203193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).