1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone

C170H165N27O10 — CID 158409262

IUPAC1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone
SMILES[2H]C([2H])(C)Oc1ccc(C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3cn2)cc1.[2H]C([2H])(C)Oc1ccc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)cc1.[2H]C1([2H])CCC([2H])(C)N1c1cc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)ccn1.[2H]C1([2H])N(c2cc(C(=O)Cc3cc4cc(-c5cnc(C)n5C)ccc4cn3)ccn2)C([2H])([2H])C([2H])(C)C1([2H])[2H].[2H]C1([2H])N(c2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)C([2H])([2H])C([2H])(C)C1([2H])[2H].[2H]c1c([2H])c(C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3cn2)c([2H])c([2H])c1C.[2H]c1c([2H])c(C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3cn2)c([2H])c([2H])c1OC([2H])([2H])C
InChIInChI=1S/C26H27N5O.2C25H25N5O.2C24H23N3O2.C23H21N3O2.C23H21N3O/c1-17-7-9-31(16-17)26-12-20(6-8-27-26)25(32)13-23-11-22-10-19(4-5-21(22)14-29-23)24-15-28-18(2)30(24)3;1-17-6-8-30(15-17)25-11-19(5-7-27-25)24(31)12-22-10-21-9-18(3-4-20(21)13-28-22)23-14-26-16-29(23)2;1-17-4-3-9-30(17)25-12-19(7-8-27-25)24(31)13-22-11-21-10-18(5-6-20(21)14-28-22)23-15-26-16-29(23)2;2*1-4-29-22-9-7-17(8-10-22)24(28)13-21-12-20-11-18(5-6-19(20)14-26-21)23-15-25-16(2)27(23)3;1-3-28-21-8-6-16(7-9-21)23(27)12-20-11-19-10-17(4-5-18(19)13-25-20)22-14-24-15-26(22)2;1-15-4-6-17(7-5-15)23(27)12-21-11-20-10-18(8-9-19(20)13-25-21)22-14-24-16(2)26(22)3/h4-6,8,10-12,14-15,17H,7,9,13,16H2,1-3H3;3-5,7,9-11,13-14,16-17H,6,8,12,15H2,1-2H3;5-8,10-12,14-17H,3-4,9,13H2,1-2H3;2*5-12,14-15H,4,13H2,1-3H3;4-11,13-15H,3,12H2,1-2H3;4-11,13-14H,12H2,1-3H3/i7D2,9D2,16D2,17D;6D2,8D2,15D2,17D;9D2,17D;4D2,7D,8D,9D,10D;4D2;3D2;4D,5D,6D,7D
InChIKeyGZCBGBZKPZELNU-DKVIFHOYSA-N
MW2777.56 g/mol
LogP32.03
Rot. Bonds37

About 1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone

1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone (PubChem CID 158409262) has the molecular formula C170H165N27O10 and a molecular weight of 2777.56 g/mol. Its IUPAC name is 1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone
PubChem CID158409262
Molecular FormulaC170H165N27O10
Molecular Weight2777.56 g/mol
Exact Mass2775.52
IUPAC Name1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone
SMILES[2H]C([2H])(C)Oc1ccc(C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3cn2)cc1.[2H]C([2H])(C)Oc1ccc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)cc1.[2H]C1([2H])CCC([2H])(C)N1c1cc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)ccn1.[2H]C1([2H])N(c2cc(C(=O)Cc3cc4cc(-c5cnc(C)n5C)ccc4cn3)ccn2)C([2H])([2H])C([2H])(C)C1([2H])[2H].[2H]C1([2H])N(c2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)C([2H])([2H])C([2H])(C)C1([2H])[2H].[2H]c1c([2H])c(C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3cn2)c([2H])c([2H])c1C.[2H]c1c([2H])c(C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3cn2)c([2H])c([2H])c1OC([2H])([2H])C
InChIInChI=1S/C26H27N5O.2C25H25N5O.2C24H23N3O2.C23H21N3O2.C23H21N3O/c1-17-7-9-31(16-17)26-12-20(6-8-27-26)25(32)13-23-11-22-10-19(4-5-21(22)14-29-23)24-15-28-18(2)30(24)3;1-17-6-8-30(15-17)25-11-19(5-7-27-25)24(31)12-22-10-21-9-18(3-4-20(21)13-28-22)23-14-26-16-29(23)2;1-17-4-3-9-30(17)25-12-19(7-8-27-25)24(31)13-22-11-21-10-18(5-6-20(21)14-28-22)23-15-26-16-29(23)2;2*1-4-29-22-9-7-17(8-10-22)24(28)13-21-12-20-11-18(5-6-19(20)14-26-21)23-15-25-16(2)27(23)3;1-3-28-21-8-6-16(7-9-21)23(27)12-20-11-19-10-17(4-5-18(19)13-25-20)22-14-24-15-26(22)2;1-15-4-6-17(7-5-15)23(27)12-21-11-20-10-18(8-9-19(20)13-25-21)22-14-24-16(2)26(22)3/h4-6,8,10-12,14-15,17H,7,9,13,16H2,1-3H3;3-5,7,9-11,13-14,16-17H,6,8,12,15H2,1-2H3;5-8,10-12,14-17H,3-4,9,13H2,1-2H3;2*5-12,14-15H,4,13H2,1-3H3;4-11,13-15H,3,12H2,1-2H3;4-11,13-14H,12H2,1-3H3/i7D2,9D2,16D2,17D;6D2,8D2,15D2,17D;9D2,17D;4D2,7D,8D,9D,10D;4D2;3D2;4D,5D,6D,7D
InChIKeyGZCBGBZKPZELNU-DKVIFHOYSA-N
XLogP32.03
TPSA410.54 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds37
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002777.56
LogP ≤ 532.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Analyze 1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone with MolForge

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Related Compounds

2-[4-[3-(diethylamino)propoxy]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-(4-methyl-2-pyridinyl)ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;4-methyl-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 157123825
CID 157442309
CID 157442309
2-(2-acetylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-dihydroinden-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159968382
1-[4-[[3-[2-(4-Methylphenyl)imidazo[1,2-a]pyridin-6-yl]phenyl]methoxy]phenyl]ethanone;2-(4-methylphenyl)-6-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]imidazo[1,2-a]pyridine
CID 162251344
3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;2-[4-(4-ethylheptoxy)-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[4-methyl-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
CID 163865210
1-[4-(1-Fluoroethoxy)phenyl]-2-[6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)isoquinolin-3-yl]ethanone
CID 158748255
8-[3-[4,6-Bis(1-benzofuran-5-yl)-8-[3-carbazol-9-yl-5-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-2-yl]-5-carbazol-9-ylphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58501572
9-[4,6-Bis(naphtho[2,1-b][1]benzofuran-10-yl)-1,3,5-triazin-2-yl]-14-[3,5-bis(7-phenyl-1,5-naphthyridin-3-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 117862781
2-[6-[4-[2-[3,5-Bis[2-[4-[5-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine
CID 134191457
8-[4-[3-Dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline
CID 134411586
2-[4-[4-[4-[7-[4-[4-[4-(7-Dibenzofuran-2-ylphenanthren-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]dibenzofuran-2-yl]phenyl]-6-phenyl-2-pyridinyl]phenyl]imidazo[1,2-a]pyridine
CID 137465830
4,6-Bis[4-[2-[3,5-bis[4-tert-butyl-2-[2-dibenzofuran-4-yl-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]pyrimidine;bis(iridium(3+))
CID 141692908

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone?
The IUPAC name of 1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone (CID 158409262) is 1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone?
The canonical SMILES for 1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone is [2H]C([2H])(C)Oc1ccc(C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3cn2)cc1.[2H]C([2H])(C)Oc1ccc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)cc1.[2H]C1([2H])CCC([2H])(C)N1c1cc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)ccn1.[2H]C1([2H])N(c2cc(C(=O)Cc3cc4cc(-c5cnc(C)n5C)ccc4cn3)ccn2)C([2H])([2H])C([2H])(C)C1([2H])[2H].[2H]C1([2H])N(c2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)C([2H])([2H])C([2H])(C)C1([2H])[2H].[2H]c1c([2H])c(C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3cn2)c([2H])c([2H])c1C.[2H]c1c([2H])c(C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3cn2)c([2H])c([2H])c1OC([2H])([2H])C.
What is the InChIKey of 1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone?
The InChIKey is GZCBGBZKPZELNU-DKVIFHOYSA-N. The full InChI is InChI=1S/C26H27N5O.2C25H25N5O.2C24H23N3O2.C23H21N3O2.C23H21N3O/c1-17-7-9-31(16-17)26-12-20(6-8-27-26)25(32)13-23-11-22-10-19(4-5-21(22)14-29-23)24-15-28-18(2)30(24)3;1-17-6-8-30(15-17)25-11-19(5-7-27-25)24(31)12-22-10-21-9-18(3-4-20(21)13-28-22)23-14-26-16-29(23)2;1-17-4-3-9-30(17)25-12-19(7-8-27-25)24(31)13-22-11-21-10-18(5-6-20(21)14-28-22)23-15-26-16-29(23)2;2*1-4-29-22-9-7-17(8-10-22)24(28)13-21-12-20-11-18(5-6-19(20)14-26-21)23-15-25-16(2)27(23)3;1-3-28-21-8-6-16(7-9-21)23(27)12-20-11-19-10-17(4-5-18(19)13-25-20)22-14-24-15-26(22)2;1-15-4-6-17(7-5-15)23(27)12-21-11-20-10-18(8-9-19(20)13-25-21)22-14-24-16(2)26(22)3/h4-6,8,10-12,14-15,17H,7,9,13,16H2,1-3H3;3-5,7,9-11,13-14,16-17H,6,8,12,15H2,1-2H3;5-8,10-12,14-17H,3-4,9,13H2,1-2H3;2*5-12,14-15H,4,13H2,1-3H3;4-11,13-15H,3,12H2,1-2H3;4-11,13-14H,12H2,1-3H3/i7D2,9D2,16D2,17D;6D2,8D2,15D2,17D;9D2,17D;4D2,7D,8D,9D,10D;4D2;3D2;4D,5D,6D,7D.
What are the key properties of 1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone?
1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone has a molecular weight of 2777.56 g/mol, XLogP of 32.03, 37 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1,1-dideuterioethoxy)phenyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(1,1-dideuterioethoxy)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone;1-[2-(2,2,3,3,4,5,5-heptadeuterio-4-methylpyrrolidin-1-yl)-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5-trideuterio-5-methylpyrrolidin-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 158409262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).