1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

C221H242F2N32O11S — CID 159365507

IUPAC1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCC1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1.CCC(CF)NC1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1.CCCCC1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cc2cc(-c3cnc(C)o3)ccc2cn1.CCCCC1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1.Cc1ncc(-c2ccc3cnc(CC(=O)N4[C@@H]5CC[C@H]4CC(C)C5)cc3c2)o1.Cc1nnc(-c2ccc3cnc(CC(=O)N4CCC(CCC(C)F)CC4)cc3c2)s1.[2H]/C(C(=O)Cc1cc2cc(-c3cnc(C)n3C)ccc2cn1)=C(/[2H])c1c([2H])c([2H])c([2H])c(C)c1[2H].[2H]C([2H])(C(=O)Cc1cc2cc(-c3cnc(C)n3C)ccc2cn1)c1ccc(C)cc1.[2H]c1c([2H])c(C)c([2H])c(/C=C/C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3cn2)c1[2H]
InChIInChI=1S/C26H32FN5O.C26H32N4O.C26H31N3O2.2C25H23N3O.C24H23N3O.C23H27FN4OS.C23H26N4O.C23H25N3O2/c1-3-21(13-27)30-23-10-24-6-7-25(11-23)32(24)26(33)12-22-9-19-8-17(4-5-18(19)14-28-22)20-15-29-31(2)16-20;1-3-4-5-18-10-24-8-9-25(11-18)30(24)26(31)14-23-13-21-12-19(6-7-20(21)15-27-23)22-16-28-29(2)17-22;1-3-4-5-18-10-23-8-9-24(11-18)29(23)26(30)14-22-13-21-12-19(6-7-20(21)15-28-22)25-16-27-17(2)31-25;2*1-17-5-4-6-19(11-17)7-10-24(29)14-23-13-22-12-20(8-9-21(22)15-27-23)25-16-26-18(2)28(25)3;1-16-4-6-18(7-5-16)10-23(28)13-22-12-21-11-19(8-9-20(21)14-26-22)24-15-25-17(2)27(24)3;1-15(24)3-4-17-7-9-28(10-8-17)22(29)13-21-12-20-11-18(5-6-19(20)14-25-21)23-27-26-16(2)30-23;1-15-7-21-5-6-22(8-15)27(21)23(28)11-20-10-18-9-16(3-4-17(18)12-24-20)19-13-25-26(2)14-19;1-14-7-20-5-6-21(8-14)26(20)23(27)11-19-10-18-9-16(3-4-17(18)12-25-19)22-13-24-15(2)28-22/h4-5,8-9,14-16,21,23-25,30H,3,6-7,10-13H2,1-2H3;6-7,12-13,15-18,24-25H,3-5,8-11,14H2,1-2H3;6-7,12-13,15-16,18,23-24H,3-5,8-11,14H2,1-2H3;2*4-13,15-16H,14H2,1-3H3;4-9,11-12,14-15H,10,13H2,1-3H3;5-6,11-12,14-15,17H,3-4,7-10,13H2,1-2H3;3-4,9-10,12-15,21-22H,5-8,11H2,1-2H3;3-4,9-10,12-14,20-21H,5-8,11H2,1-2H3/b;;;2*10-7+;;;;/t21?,23?,24-,25+;18?,24-,25+;18?,23-,24+;;;;;15?,21-,22+;14?,20-,21+/i;;;4D,5D,6D,7D,10D,11D;4D,5D,6D,11D;10D2;;;
InChIKeyLJBQXSJHHYPVDR-BDTVMYDXSA-N
MW3604.72 g/mol
LogP43.11
Rot. Bonds46

About 1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 159365507) has the molecular formula C221H242F2N32O11S and a molecular weight of 3604.72 g/mol. Its IUPAC name is 1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID159365507
Molecular FormulaC221H242F2N32O11S
Molecular Weight3604.72 g/mol
Exact Mass3601.98
IUPAC Name1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCC1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1.CCC(CF)NC1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1.CCCCC1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cc2cc(-c3cnc(C)o3)ccc2cn1.CCCCC1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1.Cc1ncc(-c2ccc3cnc(CC(=O)N4[C@@H]5CC[C@H]4CC(C)C5)cc3c2)o1.Cc1nnc(-c2ccc3cnc(CC(=O)N4CCC(CCC(C)F)CC4)cc3c2)s1.[2H]/C(C(=O)Cc1cc2cc(-c3cnc(C)n3C)ccc2cn1)=C(/[2H])c1c([2H])c([2H])c([2H])c(C)c1[2H].[2H]C([2H])(C(=O)Cc1cc2cc(-c3cnc(C)n3C)ccc2cn1)c1ccc(C)cc1.[2H]c1c([2H])c(C)c([2H])c(/C=C/C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3cn2)c1[2H]
InChIInChI=1S/C26H32FN5O.C26H32N4O.C26H31N3O2.2C25H23N3O.C24H23N3O.C23H27FN4OS.C23H26N4O.C23H25N3O2/c1-3-21(13-27)30-23-10-24-6-7-25(11-23)32(24)26(33)12-22-9-19-8-17(4-5-18(19)14-28-22)20-15-29-31(2)16-20;1-3-4-5-18-10-24-8-9-25(11-18)30(24)26(31)14-23-13-21-12-19(6-7-20(21)15-27-23)22-16-28-29(2)17-22;1-3-4-5-18-10-23-8-9-24(11-18)29(23)26(30)14-22-13-21-12-19(6-7-20(21)15-28-22)25-16-27-17(2)31-25;2*1-17-5-4-6-19(11-17)7-10-24(29)14-23-13-22-12-20(8-9-21(22)15-27-23)25-16-26-18(2)28(25)3;1-16-4-6-18(7-5-16)10-23(28)13-22-12-21-11-19(8-9-20(21)14-26-22)24-15-25-17(2)27(24)3;1-15(24)3-4-17-7-9-28(10-8-17)22(29)13-21-12-20-11-18(5-6-19(20)14-25-21)23-27-26-16(2)30-23;1-15-7-21-5-6-22(8-15)27(21)23(28)11-20-10-18-9-16(3-4-17(18)12-24-20)19-13-25-26(2)14-19;1-14-7-20-5-6-21(8-14)26(20)23(27)11-19-10-18-9-16(3-4-17(18)12-25-19)22-13-24-15(2)28-22/h4-5,8-9,14-16,21,23-25,30H,3,6-7,10-13H2,1-2H3;6-7,12-13,15-18,24-25H,3-5,8-11,14H2,1-2H3;6-7,12-13,15-16,18,23-24H,3-5,8-11,14H2,1-2H3;2*4-13,15-16H,14H2,1-3H3;4-9,11-12,14-15H,10,13H2,1-3H3;5-6,11-12,14-15,17H,3-4,7-10,13H2,1-2H3;3-4,9-10,12-15,21-22H,5-8,11H2,1-2H3;3-4,9-10,12-14,20-21H,5-8,11H2,1-2H3/b;;;2*10-7+;;;;/t21?,23?,24-,25+;18?,24-,25+;18?,23-,24+;;;;;15?,21-,22+;14?,20-,21+/i;;;4D,5D,6D,7D,10D,11D;4D,5D,6D,11D;10D2;;;
InChIKeyLJBQXSJHHYPVDR-BDTVMYDXSA-N
XLogP43.11
TPSA485.87 Ų
H-Bond Donors1
H-Bond Acceptors38
Rotatable Bonds46
Heavy Atoms267
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003604.72
LogP ≤ 543.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1038

Analyze 1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 159365507) is 1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is CC1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1.CCC(CF)NC1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1.CCCCC1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cc2cc(-c3cnc(C)o3)ccc2cn1.CCCCC1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1.Cc1ncc(-c2ccc3cnc(CC(=O)N4[C@@H]5CC[C@H]4CC(C)C5)cc3c2)o1.Cc1nnc(-c2ccc3cnc(CC(=O)N4CCC(CCC(C)F)CC4)cc3c2)s1.[2H]/C(C(=O)Cc1cc2cc(-c3cnc(C)n3C)ccc2cn1)=C(/[2H])c1c([2H])c([2H])c([2H])c(C)c1[2H].[2H]C([2H])(C(=O)Cc1cc2cc(-c3cnc(C)n3C)ccc2cn1)c1ccc(C)cc1.[2H]c1c([2H])c(C)c([2H])c(/C=C/C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3cn2)c1[2H].
What is the InChIKey of 1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is LJBQXSJHHYPVDR-BDTVMYDXSA-N. The full InChI is InChI=1S/C26H32FN5O.C26H32N4O.C26H31N3O2.2C25H23N3O.C24H23N3O.C23H27FN4OS.C23H26N4O.C23H25N3O2/c1-3-21(13-27)30-23-10-24-6-7-25(11-23)32(24)26(33)12-22-9-19-8-17(4-5-18(19)14-28-22)20-15-29-31(2)16-20;1-3-4-5-18-10-24-8-9-25(11-18)30(24)26(31)14-23-13-21-12-19(6-7-20(21)15-27-23)22-16-28-29(2)17-22;1-3-4-5-18-10-23-8-9-24(11-18)29(23)26(30)14-22-13-21-12-19(6-7-20(21)15-28-22)25-16-27-17(2)31-25;2*1-17-5-4-6-19(11-17)7-10-24(29)14-23-13-22-12-20(8-9-21(22)15-27-23)25-16-26-18(2)28(25)3;1-16-4-6-18(7-5-16)10-23(28)13-22-12-21-11-19(8-9-20(21)14-26-22)24-15-25-17(2)27(24)3;1-15(24)3-4-17-7-9-28(10-8-17)22(29)13-21-12-20-11-18(5-6-19(20)14-25-21)23-27-26-16(2)30-23;1-15-7-21-5-6-22(8-15)27(21)23(28)11-20-10-18-9-16(3-4-17(18)12-24-20)19-13-25-26(2)14-19;1-14-7-20-5-6-21(8-14)26(20)23(27)11-19-10-18-9-16(3-4-17(18)12-25-19)22-13-24-15(2)28-22/h4-5,8-9,14-16,21,23-25,30H,3,6-7,10-13H2,1-2H3;6-7,12-13,15-18,24-25H,3-5,8-11,14H2,1-2H3;6-7,12-13,15-16,18,23-24H,3-5,8-11,14H2,1-2H3;2*4-13,15-16H,14H2,1-3H3;4-9,11-12,14-15H,10,13H2,1-3H3;5-6,11-12,14-15,17H,3-4,7-10,13H2,1-2H3;3-4,9-10,12-15,21-22H,5-8,11H2,1-2H3;3-4,9-10,12-14,20-21H,5-8,11H2,1-2H3/b;;;2*10-7+;;;;/t21?,23?,24-,25+;18?,24-,25+;18?,23-,24+;;;;;15?,21-,22+;14?,20-,21+/i;;;4D,5D,6D,7D,10D,11D;4D,5D,6D,11D;10D2;;;.
What are the key properties of 1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 3604.72 g/mol, XLogP of 43.11, 46 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1,1-dideuterio-3-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methylphenyl)propan-2-one;(E)-3,4-dideuterio-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;(E)-1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)but-3-en-2-one;1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 159365507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).