5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile

C348H329F2N49O37 — CID 167614574

IUPAC5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile
SMILESC=C1CCC(N2C(=O)c3ccc(OC(C)(C)C#Cc4cccc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)c4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OC(C)(C)C#Cc4cc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)ccn4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OC(C)(C)C#Cc4cccc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OC(C)(C)C#Cc4nccc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)n4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OC(F)(F)C#Cc4cc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)ccn4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OCCOC(C)(C)C#Cc4cc(C#N)c(OC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)cn4)ccc3C2=O)C(=O)N1.[C-]#[N+]c1cnc(C#CC(C)(C)Oc2ccc3c(c2)CN(C2CCC(=C)NC2=O)C3=O)cc1N1CCC(OC2CC(Oc3ccc(-c4ccc5c6cnccc6n(C)c5c4)cn3)C2)CC1
InChIInChI=1S/C51H48N8O5.C51H48N6O6.C51H50N6O5.C50H49N7O5.C49H48N8O5.C48H43F2N7O5.C48H43N7O6/c1-31-6-12-45(49(60)56-31)59-30-34-22-37(9-11-40(34)50(59)61)64-51(2,3)18-14-35-24-47(43(52-4)29-54-35)58-20-16-36(17-21-58)62-38-25-39(26-38)63-48-13-8-33(27-55-48)32-7-10-41-42-28-53-19-15-44(42)57(5)46(41)23-32;1-31-8-14-45(48(58)54-31)57-49(59)41-13-11-37(28-42(41)50(57)60)63-51(2,3)20-16-32-6-5-7-35(24-32)56-22-18-36(19-23-56)61-38-26-39(27-38)62-47-15-10-34(29-53-47)33-9-12-40-43-30-52-21-17-44(43)55(4)46(40)25-33;1-32-8-14-46(49(58)54-32)57-31-36-25-39(11-13-42(36)50(57)59)62-51(2,3)20-16-33-6-5-7-37(24-33)56-22-18-38(19-23-56)60-40-27-41(28-40)61-48-15-10-35(29-53-48)34-9-12-43-44-30-52-21-17-45(44)55(4)47(43)26-34;1-31-5-11-45(48(58)54-31)57-30-34-23-38(8-10-41(34)49(57)59)62-50(2,3)18-13-35-25-36(14-20-52-35)56-21-16-37(17-22-56)60-39-26-40(27-39)61-47-12-7-33(28-53-47)32-6-9-42-43-29-51-19-15-44(43)55(4)46(42)24-32;1-30-5-11-42(47(58)53-30)57-29-33-23-35(8-10-38(33)48(57)59)62-49(2,3)18-13-44-51-20-15-45(54-44)56-21-16-34(17-22-56)60-36-25-37(26-36)61-46-12-7-32(27-52-46)31-6-9-39-40-28-50-19-14-41(40)55(4)43(39)24-31;1-29-3-9-43(46(58)54-29)57-28-32-21-36(6-8-39(32)47(57)59)62-48(49,50)16-11-33-23-34(12-18-52-33)56-19-14-35(15-20-56)60-37-24-38(25-37)61-45-10-5-31(26-53-45)30-4-7-40-41-27-51-17-13-42(41)55(2)44(40)22-30;1-29-5-11-42(46(56)53-29)55-28-33-20-35(8-10-38(33)47(55)57)58-17-18-59-48(2,3)15-13-34-19-32(24-49)44(27-51-34)60-36-22-37(23-36)61-45-12-7-31(25-52-45)30-6-9-39-40-26-50-16-14-41(40)54(4)43(39)21-30/h7-11,13,15,19,22-24,27-29,36,38-39,45H,1,6,12,16-17,20-21,25-26,30H2,2-3,5H3,(H,56,60);5-7,9-13,15,17,21,24-25,28-30,36,38-39,45H,1,8,14,18-19,22-23,26-27H2,2-4H3,(H,54,58);5-7,9-13,15,17,21,24-26,29-30,38,40-41,46H,1,8,14,18-19,22-23,27-28,31H2,2-4H3,(H,54,58);6-10,12,14-15,19-20,23-25,28-29,37,39-40,45H,1,5,11,16-17,21-22,26-27,30H2,2-4H3,(H,54,58);6-10,12,14-15,19-20,23-24,27-28,34,36-37,42H,1,5,11,16-17,21-22,25-26,29H2,2-4H3,(H,53,58);4-8,10,12-13,17-18,21-23,26-27,35,37-38,43H,1,3,9,14-15,19-20,24-25,28H2,2H3,(H,54,58);6-10,12,14,16,19-21,25-27,36-37,42H,1,5,11,17-18,22-23,28H2,2-4H3,(H,53,56)
InChIKeyLOEBAIJJBSRSPI-UHFFFAOYSA-N
MW5827.76 g/mol
LogP54.04
Rot. Bonds65

About 5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile

5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile (PubChem CID 167614574) has the molecular formula C348H329F2N49O37 and a molecular weight of 5827.76 g/mol. Its IUPAC name is 5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile
PubChem CID167614574
Molecular FormulaC348H329F2N49O37
Molecular Weight5827.76 g/mol
Exact Mass5823.53
IUPAC Name5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile
SMILESC=C1CCC(N2C(=O)c3ccc(OC(C)(C)C#Cc4cccc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)c4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OC(C)(C)C#Cc4cc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)ccn4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OC(C)(C)C#Cc4cccc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OC(C)(C)C#Cc4nccc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)n4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OC(F)(F)C#Cc4cc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)ccn4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OCCOC(C)(C)C#Cc4cc(C#N)c(OC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)cn4)ccc3C2=O)C(=O)N1.[C-]#[N+]c1cnc(C#CC(C)(C)Oc2ccc3c(c2)CN(C2CCC(=C)NC2=O)C3=O)cc1N1CCC(OC2CC(Oc3ccc(-c4ccc5c6cnccc6n(C)c5c4)cn3)C2)CC1
InChIInChI=1S/C51H48N8O5.C51H48N6O6.C51H50N6O5.C50H49N7O5.C49H48N8O5.C48H43F2N7O5.C48H43N7O6/c1-31-6-12-45(49(60)56-31)59-30-34-22-37(9-11-40(34)50(59)61)64-51(2,3)18-14-35-24-47(43(52-4)29-54-35)58-20-16-36(17-21-58)62-38-25-39(26-38)63-48-13-8-33(27-55-48)32-7-10-41-42-28-53-19-15-44(42)57(5)46(41)23-32;1-31-8-14-45(48(58)54-31)57-49(59)41-13-11-37(28-42(41)50(57)60)63-51(2,3)20-16-32-6-5-7-35(24-32)56-22-18-36(19-23-56)61-38-26-39(27-38)62-47-15-10-34(29-53-47)33-9-12-40-43-30-52-21-17-44(43)55(4)46(40)25-33;1-32-8-14-46(49(58)54-32)57-31-36-25-39(11-13-42(36)50(57)59)62-51(2,3)20-16-33-6-5-7-37(24-33)56-22-18-38(19-23-56)60-40-27-41(28-40)61-48-15-10-35(29-53-48)34-9-12-43-44-30-52-21-17-45(44)55(4)47(43)26-34;1-31-5-11-45(48(58)54-31)57-30-34-23-38(8-10-41(34)49(57)59)62-50(2,3)18-13-35-25-36(14-20-52-35)56-21-16-37(17-22-56)60-39-26-40(27-39)61-47-12-7-33(28-53-47)32-6-9-42-43-29-51-19-15-44(43)55(4)46(42)24-32;1-30-5-11-42(47(58)53-30)57-29-33-23-35(8-10-38(33)48(57)59)62-49(2,3)18-13-44-51-20-15-45(54-44)56-21-16-34(17-22-56)60-36-25-37(26-36)61-46-12-7-32(27-52-46)31-6-9-39-40-28-50-19-14-41(40)55(4)43(39)24-31;1-29-3-9-43(46(58)54-29)57-28-32-21-36(6-8-39(32)47(57)59)62-48(49,50)16-11-33-23-34(12-18-52-33)56-19-14-35(15-20-56)60-37-24-38(25-37)61-45-10-5-31(26-53-45)30-4-7-40-41-27-51-17-13-42(41)55(2)44(40)22-30;1-29-5-11-42(46(56)53-29)55-28-33-20-35(8-10-38(33)47(55)57)58-17-18-59-48(2,3)15-13-34-19-32(24-49)44(27-51-34)60-36-22-37(23-36)61-45-12-7-31(25-52-45)30-6-9-39-40-26-50-16-14-41(40)54(4)43(39)21-30/h7-11,13,15,19,22-24,27-29,36,38-39,45H,1,6,12,16-17,20-21,25-26,30H2,2-3,5H3,(H,56,60);5-7,9-13,15,17,21,24-25,28-30,36,38-39,45H,1,8,14,18-19,22-23,26-27H2,2-4H3,(H,54,58);5-7,9-13,15,17,21,24-26,29-30,38,40-41,46H,1,8,14,18-19,22-23,27-28,31H2,2-4H3,(H,54,58);6-10,12,14-15,19-20,23-25,28-29,37,39-40,45H,1,5,11,16-17,21-22,26-27,30H2,2-4H3,(H,54,58);6-10,12,14-15,19-20,23-24,27-28,34,36-37,42H,1,5,11,16-17,21-22,25-26,29H2,2-4H3,(H,53,58);4-8,10,12-13,17-18,21-23,26-27,35,37-38,43H,1,3,9,14-15,19-20,24-25,28H2,2H3,(H,54,58);6-10,12,14,16,19-21,25-27,36-37,42H,1,5,11,17-18,22-23,28H2,2-4H3,(H,53,56)
InChIKeyLOEBAIJJBSRSPI-UHFFFAOYSA-N
XLogP54.04
TPSA905.90 Ų
H-Bond Donors7
H-Bond Acceptors71
Rotatable Bonds65
Heavy Atoms436
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005827.76
LogP ≤ 554.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1071

Analyze 5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile?
The IUPAC name of 5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile (CID 167614574) is 5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile?
The canonical SMILES for 5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile is C=C1CCC(N2C(=O)c3ccc(OC(C)(C)C#Cc4cccc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)c4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OC(C)(C)C#Cc4cc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)ccn4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OC(C)(C)C#Cc4cccc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OC(C)(C)C#Cc4nccc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)n4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OC(F)(F)C#Cc4cc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)ccn4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OCCOC(C)(C)C#Cc4cc(C#N)c(OC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)cn4)ccc3C2=O)C(=O)N1.[C-]#[N+]c1cnc(C#CC(C)(C)Oc2ccc3c(c2)CN(C2CCC(=C)NC2=O)C3=O)cc1N1CCC(OC2CC(Oc3ccc(-c4ccc5c6cnccc6n(C)c5c4)cn3)C2)CC1.
What is the InChIKey of 5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile?
The InChIKey is LOEBAIJJBSRSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N8O5.C51H48N6O6.C51H50N6O5.C50H49N7O5.C49H48N8O5.C48H43F2N7O5.C48H43N7O6/c1-31-6-12-45(49(60)56-31)59-30-34-22-37(9-11-40(34)50(59)61)64-51(2,3)18-14-35-24-47(43(52-4)29-54-35)58-20-16-36(17-21-58)62-38-25-39(26-38)63-48-13-8-33(27-55-48)32-7-10-41-42-28-53-19-15-44(42)57(5)46(41)23-32;1-31-8-14-45(48(58)54-31)57-49(59)41-13-11-37(28-42(41)50(57)60)63-51(2,3)20-16-32-6-5-7-35(24-32)56-22-18-36(19-23-56)61-38-26-39(27-38)62-47-15-10-34(29-53-47)33-9-12-40-43-30-52-21-17-44(43)55(4)46(40)25-33;1-32-8-14-46(49(58)54-32)57-31-36-25-39(11-13-42(36)50(57)59)62-51(2,3)20-16-33-6-5-7-37(24-33)56-22-18-38(19-23-56)60-40-27-41(28-40)61-48-15-10-35(29-53-48)34-9-12-43-44-30-52-21-17-45(44)55(4)47(43)26-34;1-31-5-11-45(48(58)54-31)57-30-34-23-38(8-10-41(34)49(57)59)62-50(2,3)18-13-35-25-36(14-20-52-35)56-21-16-37(17-22-56)60-39-26-40(27-39)61-47-12-7-33(28-53-47)32-6-9-42-43-29-51-19-15-44(43)55(4)46(42)24-32;1-30-5-11-42(47(58)53-30)57-29-33-23-35(8-10-38(33)48(57)59)62-49(2,3)18-13-44-51-20-15-45(54-44)56-21-16-34(17-22-56)60-36-25-37(26-36)61-46-12-7-32(27-52-46)31-6-9-39-40-28-50-19-14-41(40)55(4)43(39)24-31;1-29-3-9-43(46(58)54-29)57-28-32-21-36(6-8-39(32)47(57)59)62-48(49,50)16-11-33-23-34(12-18-52-33)56-19-14-35(15-20-56)60-37-24-38(25-37)61-45-10-5-31(26-53-45)30-4-7-40-41-27-51-17-13-42(41)55(2)44(40)22-30;1-29-5-11-42(46(56)53-29)55-28-33-20-35(8-10-38(33)47(55)57)58-17-18-59-48(2,3)15-13-34-19-32(24-49)44(27-51-34)60-36-22-37(23-36)61-45-12-7-31(25-52-45)30-6-9-39-40-26-50-16-14-41(40)54(4)43(39)21-30/h7-11,13,15,19,22-24,27-29,36,38-39,45H,1,6,12,16-17,20-21,25-26,30H2,2-3,5H3,(H,56,60);5-7,9-13,15,17,21,24-25,28-30,36,38-39,45H,1,8,14,18-19,22-23,26-27H2,2-4H3,(H,54,58);5-7,9-13,15,17,21,24-26,29-30,38,40-41,46H,1,8,14,18-19,22-23,27-28,31H2,2-4H3,(H,54,58);6-10,12,14-15,19-20,23-25,28-29,37,39-40,45H,1,5,11,16-17,21-22,26-27,30H2,2-4H3,(H,54,58);6-10,12,14-15,19-20,23-24,27-28,34,36-37,42H,1,5,11,16-17,21-22,25-26,29H2,2-4H3,(H,53,58);4-8,10,12-13,17-18,21-23,26-27,35,37-38,43H,1,3,9,14-15,19-20,24-25,28H2,2H3,(H,54,58);6-10,12,14,16,19-21,25-27,36-37,42H,1,5,11,17-18,22-23,28H2,2-4H3,(H,53,56).
What are the key properties of 5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile?
5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile has a molecular weight of 5827.76 g/mol, XLogP of 54.04, 65 rotatable bonds, 7 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-isocyano-4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-methyl-4-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]but-3-yn-2-yl]oxy-3H-isoindol-1-one;2-[3-methyl-3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]but-1-ynyl]-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 167614574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).