N-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C372H332N48O29S12 — CID 158195872

IUPACN-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESC.C.C.C.C.C.C.C=C1C=CC=NN1Cc1csc(NC(=O)C2(C)CC3(C#N)c4ccccc4C2c2ccccc23)n1.C=C1C=CN(C)C(=O)N1Cc1csc(NC(=O)C2(C)CC3(C#N)c4ccccc4C2c2ccccc23)n1.CC1(C(=O)Nc2nc(CC3=CCC=C3)cs2)CC2(C#N)c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(CN3CCN(Cc4ccccc4)C(=O)C3)cs2)CC2(C#N)c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(Cc3csc(-c4ccccc4)n3)cs2)CC2(C#N)c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(Cn3ccc(-c4ccccc4)cc3=O)cs2)CC2(C#N)c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(Cn3ccc(OCc4ccccc4)cc3=O)cs2)CC2(C#N)c3ccccc3C1c1ccccc12.COc1ccc(Cc2cnc(NC(=O)C3(C)CC4([N+](=O)[O-])c5ccccc5C3c3ccccc34)[nH]2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3ccccc34)n2)cc1.COc1cccc(Cc2csc(NC(=O)C3(C)CC4([N+](=O)[O-])c5ccccc5C3c3ccccc34)n2)c1.COc1ccccc1Cc1csc(NC(=O)C2(C)CC3([N+](=O)[O-])c4ccccc4C2c2ccccc23)n1.Cn1c(=O)ccn(Cc2csc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3ccccc34)n2)c1=O
InChIInChI=1S/C35H28N4O3S.C34H31N5O2S.C34H26N4O2S.C32H24N4OS2.C30H25N3O2S.C29H25N5O2S.C29H26N4O4.2C29H25N3O4S.C28H23N5O3S.C28H23N5OS.C28H23N3OS.7CH4/c1-34(21-35(22-36)28-13-7-5-11-26(28)31(34)27-12-6-8-14-29(27)35)32(41)38-33-37-24(20-43-33)18-39-16-15-25(17-30(39)40)42-19-23-9-3-2-4-10-23;1-33(21-34(22-35)27-13-7-5-11-25(27)30(33)26-12-6-8-14-28(26)34)31(41)37-32-36-24(20-42-32)18-38-15-16-39(29(40)19-38)17-23-9-3-2-4-10-23;1-33(20-34(21-35)27-13-7-5-11-25(27)30(33)26-12-6-8-14-28(26)34)31(40)37-32-36-24(19-41-32)18-38-16-15-23(17-29(38)39)22-9-3-2-4-10-22;1-31(18-32(19-33)25-13-7-5-11-23(25)27(31)24-12-6-8-14-26(24)32)29(37)36-30-35-22(17-39-30)15-21-16-38-28(34-21)20-9-3-2-4-10-20;1-29(27(34)33-28-32-20(16-36-28)15-19-11-13-21(35-2)14-12-19)17-30(18-31)24-9-5-3-7-22(24)26(29)23-8-4-6-10-25(23)30;1-18-12-13-33(3)27(36)34(18)14-19-15-37-26(31-19)32-25(35)28(2)16-29(17-30)22-10-6-4-8-20(22)24(28)21-9-5-7-11-23(21)29;1-28(26(34)32-27-30-16-19(31-27)15-18-11-13-20(37-2)14-12-18)17-29(33(35)36)23-9-5-3-7-21(23)25(28)22-8-4-6-10-24(22)29;1-28(26(33)31-27-30-19(16-37-27)15-18-9-3-8-14-24(18)36-2)17-29(32(34)35)22-12-6-4-10-20(22)25(28)21-11-5-7-13-23(21)29;1-28(26(33)31-27-30-19(16-37-27)14-18-8-7-9-20(15-18)36-2)17-29(32(34)35)23-12-5-3-10-21(23)25(28)22-11-4-6-13-24(22)29;1-27(24(35)31-25-30-17(14-37-25)13-33-12-11-22(34)32(2)26(33)36)15-28(16-29)20-9-5-3-7-18(20)23(27)19-8-4-6-10-21(19)28;1-18-8-7-13-30-33(18)14-19-15-35-26(31-19)32-25(34)27(2)16-28(17-29)22-11-5-3-9-20(22)24(27)21-10-4-6-12-23(21)28;1-27(25(32)31-26-30-19(15-33-26)14-18-8-2-3-9-18)16-28(17-29)22-12-6-4-10-20(22)24(27)21-11-5-7-13-23(21)28;;;;;;;/h2-17,20,31H,18-19,21H2,1H3,(H,37,38,41);2-14,20,30H,15-19,21H2,1H3,(H,36,37,41);2-17,19,30H,18,20H2,1H3,(H,36,37,40);2-14,16-17,27H,15,18H2,1H3,(H,35,36,37);3-14,16,26H,15,17H2,1-2H3,(H,32,33,34);4-13,15,24H,1,14,16H2,2-3H3,(H,31,32,35);3-14,16,25H,15,17H2,1-2H3,(H2,30,31,32,34);3-14,16,25H,15,17H2,1-2H3,(H,30,31,33);3-13,15-16,25H,14,17H2,1-2H3,(H,30,31,33);3-12,14,23H,13,15H2,1-2H3,(H,30,31,35);3-13,15,24H,1,14,16H2,2H3,(H,31,32,34);2,4-13,15,24H,3,14,16H2,1H3,(H,30,31,32);7*1H4
InChIKeyGAIHNWRFTAMFQK-UHFFFAOYSA-N
MW6323.86 g/mol
LogP71.94
Rot. Bonds62

About N-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

N-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 158195872) has the molecular formula C372H332N48O29S12 and a molecular weight of 6323.86 g/mol. Its IUPAC name is N-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
PubChem CID158195872
Molecular FormulaC372H332N48O29S12
Molecular Weight6323.86 g/mol
Exact Mass6318.26
IUPAC NameN-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESC.C.C.C.C.C.C.C=C1C=CC=NN1Cc1csc(NC(=O)C2(C)CC3(C#N)c4ccccc4C2c2ccccc23)n1.C=C1C=CN(C)C(=O)N1Cc1csc(NC(=O)C2(C)CC3(C#N)c4ccccc4C2c2ccccc23)n1.CC1(C(=O)Nc2nc(CC3=CCC=C3)cs2)CC2(C#N)c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(CN3CCN(Cc4ccccc4)C(=O)C3)cs2)CC2(C#N)c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(Cc3csc(-c4ccccc4)n3)cs2)CC2(C#N)c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(Cn3ccc(-c4ccccc4)cc3=O)cs2)CC2(C#N)c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(Cn3ccc(OCc4ccccc4)cc3=O)cs2)CC2(C#N)c3ccccc3C1c1ccccc12.COc1ccc(Cc2cnc(NC(=O)C3(C)CC4([N+](=O)[O-])c5ccccc5C3c3ccccc34)[nH]2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3ccccc34)n2)cc1.COc1cccc(Cc2csc(NC(=O)C3(C)CC4([N+](=O)[O-])c5ccccc5C3c3ccccc34)n2)c1.COc1ccccc1Cc1csc(NC(=O)C2(C)CC3([N+](=O)[O-])c4ccccc4C2c2ccccc23)n1.Cn1c(=O)ccn(Cc2csc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3ccccc34)n2)c1=O
InChIInChI=1S/C35H28N4O3S.C34H31N5O2S.C34H26N4O2S.C32H24N4OS2.C30H25N3O2S.C29H25N5O2S.C29H26N4O4.2C29H25N3O4S.C28H23N5O3S.C28H23N5OS.C28H23N3OS.7CH4/c1-34(21-35(22-36)28-13-7-5-11-26(28)31(34)27-12-6-8-14-29(27)35)32(41)38-33-37-24(20-43-33)18-39-16-15-25(17-30(39)40)42-19-23-9-3-2-4-10-23;1-33(21-34(22-35)27-13-7-5-11-25(27)30(33)26-12-6-8-14-28(26)34)31(41)37-32-36-24(20-42-32)18-38-15-16-39(29(40)19-38)17-23-9-3-2-4-10-23;1-33(20-34(21-35)27-13-7-5-11-25(27)30(33)26-12-6-8-14-28(26)34)31(40)37-32-36-24(19-41-32)18-38-16-15-23(17-29(38)39)22-9-3-2-4-10-22;1-31(18-32(19-33)25-13-7-5-11-23(25)27(31)24-12-6-8-14-26(24)32)29(37)36-30-35-22(17-39-30)15-21-16-38-28(34-21)20-9-3-2-4-10-20;1-29(27(34)33-28-32-20(16-36-28)15-19-11-13-21(35-2)14-12-19)17-30(18-31)24-9-5-3-7-22(24)26(29)23-8-4-6-10-25(23)30;1-18-12-13-33(3)27(36)34(18)14-19-15-37-26(31-19)32-25(35)28(2)16-29(17-30)22-10-6-4-8-20(22)24(28)21-9-5-7-11-23(21)29;1-28(26(34)32-27-30-16-19(31-27)15-18-11-13-20(37-2)14-12-18)17-29(33(35)36)23-9-5-3-7-21(23)25(28)22-8-4-6-10-24(22)29;1-28(26(33)31-27-30-19(16-37-27)15-18-9-3-8-14-24(18)36-2)17-29(32(34)35)22-12-6-4-10-20(22)25(28)21-11-5-7-13-23(21)29;1-28(26(33)31-27-30-19(16-37-27)14-18-8-7-9-20(15-18)36-2)17-29(32(34)35)23-12-5-3-10-21(23)25(28)22-11-4-6-13-24(22)29;1-27(24(35)31-25-30-17(14-37-25)13-33-12-11-22(34)32(2)26(33)36)15-28(16-29)20-9-5-3-7-18(20)23(27)19-8-4-6-10-21(19)28;1-18-8-7-13-30-33(18)14-19-15-35-26(31-19)32-25(34)27(2)16-28(17-29)22-11-5-3-9-20(22)24(27)21-10-4-6-12-23(21)28;1-27(25(32)31-26-30-19(15-33-26)14-18-8-2-3-9-18)16-28(17-29)22-12-6-4-10-20(22)24(27)21-11-5-7-13-23(21)28;;;;;;;/h2-17,20,31H,18-19,21H2,1H3,(H,37,38,41);2-14,20,30H,15-19,21H2,1H3,(H,36,37,41);2-17,19,30H,18,20H2,1H3,(H,36,37,40);2-14,16-17,27H,15,18H2,1H3,(H,35,36,37);3-14,16,26H,15,17H2,1-2H3,(H,32,33,34);4-13,15,24H,1,14,16H2,2-3H3,(H,31,32,35);3-14,16,25H,15,17H2,1-2H3,(H2,30,31,32,34);3-14,16,25H,15,17H2,1-2H3,(H,30,31,33);3-13,15-16,25H,14,17H2,1-2H3,(H,30,31,33);3-12,14,23H,13,15H2,1-2H3,(H,30,31,35);3-13,15,24H,1,14,16H2,2H3,(H,31,32,34);2,4-13,15,24H,3,14,16H2,1H3,(H,30,31,32);7*1H4
InChIKeyGAIHNWRFTAMFQK-UHFFFAOYSA-N
XLogP71.94
TPSA1072.94 Ų
H-Bond Donors13
H-Bond Acceptors70
Rotatable Bonds62
Heavy Atoms461
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006323.86
LogP ≤ 571.94
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1070

Analyze N-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide with MolForge

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What is the IUPAC name of N-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The IUPAC name of N-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 158195872) is N-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.
What is the SMILES notation for N-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The canonical SMILES for N-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is C.C.C.C.C.C.C.C=C1C=CC=NN1Cc1csc(NC(=O)C2(C)CC3(C#N)c4ccccc4C2c2ccccc23)n1.C=C1C=CN(C)C(=O)N1Cc1csc(NC(=O)C2(C)CC3(C#N)c4ccccc4C2c2ccccc23)n1.CC1(C(=O)Nc2nc(CC3=CCC=C3)cs2)CC2(C#N)c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(CN3CCN(Cc4ccccc4)C(=O)C3)cs2)CC2(C#N)c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(Cc3csc(-c4ccccc4)n3)cs2)CC2(C#N)c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(Cn3ccc(-c4ccccc4)cc3=O)cs2)CC2(C#N)c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(Cn3ccc(OCc4ccccc4)cc3=O)cs2)CC2(C#N)c3ccccc3C1c1ccccc12.COc1ccc(Cc2cnc(NC(=O)C3(C)CC4([N+](=O)[O-])c5ccccc5C3c3ccccc34)[nH]2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3ccccc34)n2)cc1.COc1cccc(Cc2csc(NC(=O)C3(C)CC4([N+](=O)[O-])c5ccccc5C3c3ccccc34)n2)c1.COc1ccccc1Cc1csc(NC(=O)C2(C)CC3([N+](=O)[O-])c4ccccc4C2c2ccccc23)n1.Cn1c(=O)ccn(Cc2csc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3ccccc34)n2)c1=O.
What is the InChIKey of N-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The InChIKey is GAIHNWRFTAMFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O3S.C34H31N5O2S.C34H26N4O2S.C32H24N4OS2.C30H25N3O2S.C29H25N5O2S.C29H26N4O4.2C29H25N3O4S.C28H23N5O3S.C28H23N5OS.C28H23N3OS.7CH4/c1-34(21-35(22-36)28-13-7-5-11-26(28)31(34)27-12-6-8-14-29(27)35)32(41)38-33-37-24(20-43-33)18-39-16-15-25(17-30(39)40)42-19-23-9-3-2-4-10-23;1-33(21-34(22-35)27-13-7-5-11-25(27)30(33)26-12-6-8-14-28(26)34)31(41)37-32-36-24(20-42-32)18-38-15-16-39(29(40)19-38)17-23-9-3-2-4-10-23;1-33(20-34(21-35)27-13-7-5-11-25(27)30(33)26-12-6-8-14-28(26)34)31(40)37-32-36-24(19-41-32)18-38-16-15-23(17-29(38)39)22-9-3-2-4-10-22;1-31(18-32(19-33)25-13-7-5-11-23(25)27(31)24-12-6-8-14-26(24)32)29(37)36-30-35-22(17-39-30)15-21-16-38-28(34-21)20-9-3-2-4-10-20;1-29(27(34)33-28-32-20(16-36-28)15-19-11-13-21(35-2)14-12-19)17-30(18-31)24-9-5-3-7-22(24)26(29)23-8-4-6-10-25(23)30;1-18-12-13-33(3)27(36)34(18)14-19-15-37-26(31-19)32-25(35)28(2)16-29(17-30)22-10-6-4-8-20(22)24(28)21-9-5-7-11-23(21)29;1-28(26(34)32-27-30-16-19(31-27)15-18-11-13-20(37-2)14-12-18)17-29(33(35)36)23-9-5-3-7-21(23)25(28)22-8-4-6-10-24(22)29;1-28(26(33)31-27-30-19(16-37-27)15-18-9-3-8-14-24(18)36-2)17-29(32(34)35)22-12-6-4-10-20(22)25(28)21-11-5-7-13-23(21)29;1-28(26(33)31-27-30-19(16-37-27)14-18-8-7-9-20(15-18)36-2)17-29(32(34)35)23-12-5-3-10-21(23)25(28)22-11-4-6-13-24(22)29;1-27(24(35)31-25-30-17(14-37-25)13-33-12-11-22(34)32(2)26(33)36)15-28(16-29)20-9-5-3-7-18(20)23(27)19-8-4-6-10-21(19)28;1-18-8-7-13-30-33(18)14-19-15-35-26(31-19)32-25(34)27(2)16-28(17-29)22-11-5-3-9-20(22)24(27)21-10-4-6-12-23(21)28;1-27(25(32)31-26-30-19(15-33-26)14-18-8-2-3-9-18)16-28(17-29)22-12-6-4-10-20(22)24(27)21-11-5-7-13-23(21)28;;;;;;;/h2-17,20,31H,18-19,21H2,1H3,(H,37,38,41);2-14,20,30H,15-19,21H2,1H3,(H,36,37,41);2-17,19,30H,18,20H2,1H3,(H,36,37,40);2-14,16-17,27H,15,18H2,1H3,(H,35,36,37);3-14,16,26H,15,17H2,1-2H3,(H,32,33,34);4-13,15,24H,1,14,16H2,2-3H3,(H,31,32,35);3-14,16,25H,15,17H2,1-2H3,(H2,30,31,32,34);3-14,16,25H,15,17H2,1-2H3,(H,30,31,33);3-13,15-16,25H,14,17H2,1-2H3,(H,30,31,33);3-12,14,23H,13,15H2,1-2H3,(H,30,31,35);3-13,15,24H,1,14,16H2,2H3,(H,31,32,34);2,4-13,15,24H,3,14,16H2,1H3,(H,30,31,32);7*1H4.
What are the key properties of N-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
N-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 6323.86 g/mol, XLogP of 71.94, 62 rotatable bonds, 13 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-benzyl-3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-(cyclopenta-1,4-dien-1-ylmethyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(6-methylidenepyridazin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(3-methyl-6-methylidene-2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;8-cyano-15-methyl-N-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;methane;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 158195872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).