1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one

C390H398N52O24 — CID 158901764

IUPAC1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CCC(C)(C)CCOCCCC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)cc1.CCC(C)(C)CCOCCCC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)nc1.CNC(C)(C)CCCC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)cc1.CNC(C)(C)CCNC(=O)c1ccc(Cn2nnc3c2-c2ccccc2N(C(=O)CCC(C)(C)NC)Cc2ccccc2-3)cc1.CNC(C)(C)CCOCCNC(=O)c1ccc(Cn2nnc3c2-c2ccccc2N(C(=O)CCC(C)(C)NC)Cc2ccccc2-3)cc1.CNC(C)(C)CCOCCNC(=O)c1ccc(Cn2nnc3c2-c2ccccc2N(C(=O)CCC(C)(C)NC)Cc2ccccc2-3)nc1.CNC(C)(C)CCOCCOCCCC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)cc1.CNC(C)(C)CCOCCOCCNC(=O)c1ccc(Cn2nnc3c2-c2ccccc2N(C(=O)CCC(C)(C)NC)Cc2ccccc2-3)cc1
InChIInChI=1S/C82H2.C41H54N6O4.C40H53N7O4.C40H51N5O3.C39H50N6O3.C38H49N7O3.C37H48N8O3.C37H46N6O2.C36H45N7O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-40(2,42-5)22-21-37(49)46-29-32-12-7-8-13-33(32)39-38(34-14-9-10-15-35(34)46)44-45-47(39)28-30-17-19-31(20-18-30)36(48)16-11-24-50-26-27-51-25-23-41(3,4)43-6;1-39(2,41-5)20-19-35(48)46-28-31-11-7-8-12-32(31)36-37(33-13-9-10-14-34(33)46)47(45-44-36)27-29-15-17-30(18-16-29)38(49)43-22-24-51-26-25-50-23-21-40(3,4)42-6;1-7-39(2,3)24-26-48-25-12-17-35(46)30-20-18-29(19-21-30)27-45-38-32-14-9-8-13-31(32)28-44(36(47)22-23-40(4,5)41-6)34-16-11-10-15-33(34)37(38)42-43-45;1-7-38(2,3)22-24-48-23-12-17-34(46)28-18-19-30(41-25-28)27-45-37-31-14-9-8-13-29(31)26-44(35(47)20-21-39(4,5)40-6)33-16-11-10-15-32(33)36(37)42-43-45;1-37(2,39-5)20-19-33(46)44-26-29-11-7-8-12-30(29)34-35(31-13-9-10-14-32(31)44)45(43-42-34)25-27-15-17-28(18-16-27)36(47)41-22-24-48-23-21-38(3,4)40-6;1-36(2,38-5)18-17-32(46)44-24-27-11-7-8-12-29(27)33-34(30-13-9-10-14-31(30)44)45(43-42-33)25-28-16-15-26(23-41-28)35(47)40-20-22-48-21-19-37(3,4)39-6;1-36(2,38-5)22-11-16-32(44)27-19-17-26(18-20-27)24-43-35-29-13-8-7-12-28(29)25-42(33(45)21-23-37(3,4)39-6)31-15-10-9-14-30(31)34(35)40-41-43;1-35(2,37-5)20-19-31(44)42-24-27-11-7-8-12-28(27)32-33(29-13-9-10-14-30(29)42)43(41-40-32)23-25-15-17-26(18-16-25)34(45)39-22-21-36(3,4)38-6/h1-2H;7-10,12-15,17-20,42-43H,11,16,21-29H2,1-6H3;7-18,41-42H,19-28H2,1-6H3,(H,43,49);8-11,13-16,18-21,41H,7,12,17,22-28H2,1-6H3;8-11,13-16,18-19,25,40H,7,12,17,20-24,26-27H2,1-6H3;7-18,39-40H,19-26H2,1-6H3,(H,41,47);7-16,23,38-39H,17-22,24-25H2,1-6H3,(H,40,47);7-10,12-15,17-20,38-39H,11,16,21-25H2,1-6H3;7-18,37-38H,19-24H2,1-6H3,(H,39,45)
InChIKeyJFNPSPGUOREOHC-UHFFFAOYSA-N
MW6197.81 g/mol
LogP50.34
Rot. Bonds116

About 1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one

1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one (PubChem CID 158901764) has the molecular formula C390H398N52O24 and a molecular weight of 6197.81 g/mol. Its IUPAC name is 1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one.

Molecular Properties

Compound Name1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one
PubChem CID158901764
Molecular FormulaC390H398N52O24
Molecular Weight6197.81 g/mol
Exact Mass6193.15
IUPAC Name1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CCC(C)(C)CCOCCCC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)cc1.CCC(C)(C)CCOCCCC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)nc1.CNC(C)(C)CCCC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)cc1.CNC(C)(C)CCNC(=O)c1ccc(Cn2nnc3c2-c2ccccc2N(C(=O)CCC(C)(C)NC)Cc2ccccc2-3)cc1.CNC(C)(C)CCOCCNC(=O)c1ccc(Cn2nnc3c2-c2ccccc2N(C(=O)CCC(C)(C)NC)Cc2ccccc2-3)cc1.CNC(C)(C)CCOCCNC(=O)c1ccc(Cn2nnc3c2-c2ccccc2N(C(=O)CCC(C)(C)NC)Cc2ccccc2-3)nc1.CNC(C)(C)CCOCCOCCCC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)cc1.CNC(C)(C)CCOCCOCCNC(=O)c1ccc(Cn2nnc3c2-c2ccccc2N(C(=O)CCC(C)(C)NC)Cc2ccccc2-3)cc1
InChIInChI=1S/C82H2.C41H54N6O4.C40H53N7O4.C40H51N5O3.C39H50N6O3.C38H49N7O3.C37H48N8O3.C37H46N6O2.C36H45N7O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-40(2,42-5)22-21-37(49)46-29-32-12-7-8-13-33(32)39-38(34-14-9-10-15-35(34)46)44-45-47(39)28-30-17-19-31(20-18-30)36(48)16-11-24-50-26-27-51-25-23-41(3,4)43-6;1-39(2,41-5)20-19-35(48)46-28-31-11-7-8-12-32(31)36-37(33-13-9-10-14-34(33)46)47(45-44-36)27-29-15-17-30(18-16-29)38(49)43-22-24-51-26-25-50-23-21-40(3,4)42-6;1-7-39(2,3)24-26-48-25-12-17-35(46)30-20-18-29(19-21-30)27-45-38-32-14-9-8-13-31(32)28-44(36(47)22-23-40(4,5)41-6)34-16-11-10-15-33(34)37(38)42-43-45;1-7-38(2,3)22-24-48-23-12-17-34(46)28-18-19-30(41-25-28)27-45-37-31-14-9-8-13-29(31)26-44(35(47)20-21-39(4,5)40-6)33-16-11-10-15-32(33)36(37)42-43-45;1-37(2,39-5)20-19-33(46)44-26-29-11-7-8-12-30(29)34-35(31-13-9-10-14-32(31)44)45(43-42-34)25-27-15-17-28(18-16-27)36(47)41-22-24-48-23-21-38(3,4)40-6;1-36(2,38-5)18-17-32(46)44-24-27-11-7-8-12-29(27)33-34(30-13-9-10-14-31(30)44)45(43-42-33)25-28-16-15-26(23-41-28)35(47)40-20-22-48-21-19-37(3,4)39-6;1-36(2,38-5)22-11-16-32(44)27-19-17-26(18-20-27)24-43-35-29-13-8-7-12-28(29)25-42(33(45)21-23-37(3,4)39-6)31-15-10-9-14-30(31)34(35)40-41-43;1-35(2,37-5)20-19-31(44)42-24-27-11-7-8-12-28(27)32-33(29-13-9-10-14-30(29)42)43(41-40-32)23-25-15-17-26(18-16-25)34(45)39-22-21-36(3,4)38-6/h1-2H;7-10,12-15,17-20,42-43H,11,16,21-29H2,1-6H3;7-18,41-42H,19-28H2,1-6H3,(H,43,49);8-11,13-16,18-21,41H,7,12,17,22-28H2,1-6H3;8-11,13-16,18-19,25,40H,7,12,17,20-24,26-27H2,1-6H3;7-18,39-40H,19-26H2,1-6H3,(H,41,47);7-16,23,38-39H,17-22,24-25H2,1-6H3,(H,40,47);7-10,12-15,17-20,38-39H,11,16,21-25H2,1-6H3;7-18,37-38H,19-24H2,1-6H3,(H,39,45)
InChIKeyJFNPSPGUOREOHC-UHFFFAOYSA-N
XLogP50.34
TPSA860.88 Ų
H-Bond Donors18
H-Bond Acceptors64
Rotatable Bonds116
Heavy Atoms466
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006197.81
LogP ≤ 550.34
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1064

Analyze 1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one with MolForge

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Related Compounds

N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]pyridine-3-carboxamide
CID 167274782
5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one
CID 158901765
N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]benzamide
CID 156666187
4-[13-(4,4-dimethylhexanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-N-[3-methyl-3-(methylamino)butyl]benzamide
CID 159273786
N-[2-(3-azido-3-methylbutoxy)ethyl]-4-[2-methyl-2-(methylamino)propoxy]benzamide;N-(2-azido-2-methylpropyl)-4-[2-methyl-2-(methylamino)propoxy]benzamide;1-[4-(2-azido-2-methylpropyl)phenyl]-4,4-dimethylhexan-1-one;1-[4-(2-azido-2-methylpropyl)phenyl]-4-(3,3-dimethylpentoxy)butan-1-one;1-[6-(2-azido-2-methylpropyl)-3-pyridinyl]-4-(3,3-dimethylpentoxy)butan-1-one;1-[4-(2-azidopropan-2-yl)phenyl]-4,4-dimethylhexan-1-one;1-[4-(2-azidopropan-2-yl)phenyl]-4-(3,3-dimethylpentoxy)butan-1-one;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne
CID 167602060
N-[2-(3-azido-3-methylbutoxy)ethyl]-4-[2-methyl-2-(methylamino)propoxy]benzamide;N-(2-azido-2-methylpropyl)-4-[2-methyl-2-(methylamino)propoxy]benzamide;1-[4-(2-azido-2-methylpropyl)phenyl]-4,4-dimethylhexan-1-one;1-[4-(2-azido-2-methylpropyl)phenyl]-4-(3,3-dimethylpentoxy)butan-1-one;1-[6-(2-azido-2-methylpropyl)-3-pyridinyl]-4-(3,3-dimethylpentoxy)butan-1-one;1-[4-(2-azidopropan-2-yl)phenyl]-4,4-dimethylhexan-1-one;1-[4-(2-azidopropan-2-yl)phenyl]-4-(3,3-dimethylpentoxy)butan-1-one;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne
CID 167698361
4-[3-[3-[13-[4-[2-(2-butoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propylamino]-3-oxopropyl]benzenesulfonic acid;ethane
CID 142283903
methyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate
CID 102135566
4-[3-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen
CID 142283908
4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide
CID 160616157
2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate
CID 158636047
2-methyl-N-[3-[3-[2-(6-methyl-4-oxoheptoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;2-methyl-N-[3-[5-[2-(6-methyl-4-oxoheptoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide
CID 157162782

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one?
The IUPAC name of 1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one (CID 158901764) is 1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one.
What is the SMILES notation for 1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one?
The canonical SMILES for 1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CCC(C)(C)CCOCCCC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)cc1.CCC(C)(C)CCOCCCC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)nc1.CNC(C)(C)CCCC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)cc1.CNC(C)(C)CCNC(=O)c1ccc(Cn2nnc3c2-c2ccccc2N(C(=O)CCC(C)(C)NC)Cc2ccccc2-3)cc1.CNC(C)(C)CCOCCNC(=O)c1ccc(Cn2nnc3c2-c2ccccc2N(C(=O)CCC(C)(C)NC)Cc2ccccc2-3)cc1.CNC(C)(C)CCOCCNC(=O)c1ccc(Cn2nnc3c2-c2ccccc2N(C(=O)CCC(C)(C)NC)Cc2ccccc2-3)nc1.CNC(C)(C)CCOCCOCCCC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)cc1.CNC(C)(C)CCOCCOCCNC(=O)c1ccc(Cn2nnc3c2-c2ccccc2N(C(=O)CCC(C)(C)NC)Cc2ccccc2-3)cc1.
What is the InChIKey of 1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one?
The InChIKey is JFNPSPGUOREOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H2.C41H54N6O4.C40H53N7O4.C40H51N5O3.C39H50N6O3.C38H49N7O3.C37H48N8O3.C37H46N6O2.C36H45N7O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-40(2,42-5)22-21-37(49)46-29-32-12-7-8-13-33(32)39-38(34-14-9-10-15-35(34)46)44-45-47(39)28-30-17-19-31(20-18-30)36(48)16-11-24-50-26-27-51-25-23-41(3,4)43-6;1-39(2,41-5)20-19-35(48)46-28-31-11-7-8-12-32(31)36-37(33-13-9-10-14-34(33)46)47(45-44-36)27-29-15-17-30(18-16-29)38(49)43-22-24-51-26-25-50-23-21-40(3,4)42-6;1-7-39(2,3)24-26-48-25-12-17-35(46)30-20-18-29(19-21-30)27-45-38-32-14-9-8-13-31(32)28-44(36(47)22-23-40(4,5)41-6)34-16-11-10-15-33(34)37(38)42-43-45;1-7-38(2,3)22-24-48-23-12-17-34(46)28-18-19-30(41-25-28)27-45-37-31-14-9-8-13-29(31)26-44(35(47)20-21-39(4,5)40-6)33-16-11-10-15-32(33)36(37)42-43-45;1-37(2,39-5)20-19-33(46)44-26-29-11-7-8-12-30(29)34-35(31-13-9-10-14-32(31)44)45(43-42-34)25-27-15-17-28(18-16-27)36(47)41-22-24-48-23-21-38(3,4)40-6;1-36(2,38-5)18-17-32(46)44-24-27-11-7-8-12-29(27)33-34(30-13-9-10-14-31(30)44)45(43-42-33)25-28-16-15-26(23-41-28)35(47)40-20-22-48-21-19-37(3,4)39-6;1-36(2,38-5)22-11-16-32(44)27-19-17-26(18-20-27)24-43-35-29-13-8-7-12-28(29)25-42(33(45)21-23-37(3,4)39-6)31-15-10-9-14-30(31)34(35)40-41-43;1-35(2,37-5)20-19-31(44)42-24-27-11-7-8-12-28(27)32-33(29-13-9-10-14-30(29)42)43(41-40-32)23-25-15-17-26(18-16-25)34(45)39-22-21-36(3,4)38-6/h1-2H;7-10,12-15,17-20,42-43H,11,16,21-29H2,1-6H3;7-18,41-42H,19-28H2,1-6H3,(H,43,49);8-11,13-16,18-21,41H,7,12,17,22-28H2,1-6H3;8-11,13-16,18-19,25,40H,7,12,17,20-24,26-27H2,1-6H3;7-18,39-40H,19-26H2,1-6H3,(H,41,47);7-16,23,38-39H,17-22,24-25H2,1-6H3,(H,40,47);7-10,12-15,17-20,38-39H,11,16,21-25H2,1-6H3;7-18,37-38H,19-24H2,1-6H3,(H,39,45).
What are the key properties of 1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one?
1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one has a molecular weight of 6197.81 g/mol, XLogP of 50.34, 116 rotatable bonds, 18 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one is sourced from PubChem (CID 158901764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).