5476758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 22 23 23 23 23 24 24 25 25 26 26 26 27 28 28 29 29 30 31 32 32 32 33 33 34 35 35 37 37 38 39 39 39 40 40 41 41 42 42 43 43 43 44 44 45 46 46 46 36 46 36 7 13 15 14 20 63 28 35 39 30 38 80 8 10 47 11 14 48 11 12 13 49 12 16 50 51 52 53 54 55 56 17 18 57 58 21 59 60 18 19 61 62 20 25 24 64 65 66 27 29 30 68 26 29 33 67 27 69 31 71 28 36 70 31 32 72 73 74 34 77 34 75 76 35 40 37 78 79 38 41 42 81 82 83 43 84 44 85 45 86 87 88 89 45 90 91 92 93 94 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 7 3 8 10 47 3 1 8 7 11 14 48 3 1 9 11 12 13 49 3 1 10 7 12 16 50 3 1 22 27 29 30 68 3 1 23 26 29 33 67 3 1 26 23 28 36 70 3 1 28 5 26 32 72 3 1 33 23 35 40 43 84 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 6.3384 4.9247 10.0088 9.3728 5.2263 5.0094 10.6323 10.4098 12.1601 11.6228 11.1624 12.3918 11.7131 9.5088 9.0088 11.8341 8.6079 8.3854 7.9228 8.3946 12.7862 6.3078 6.7409 7.8647 6.8883 5.9325 6.8295 4.9446 6.8964 5.32 6.338 4.356 6.9283 4.5115 6.1914 5.6495 3.7082 4.0153 4.2622 7.8777 2.6989 3.3343 8.6243 2 2.3199 6.0553 11.0901 10.3127 12.6129 11.1627 10.6634 11.4395 12.9638 12.7255 12.331 11.7709 9.1468 8.4502 11.7499 11.2145 7.9988 7.8268 9.8202 12.9758 13.3765 12.5966 7.3608 6.0477 8.1652 6.4392 6.6004 4.3883 7.463 7.2861 3.7894 3.9663 5.7183 5.9182 6.6881 5.3724 4.0975 3.6645 4.4269 8.0035 2.5142 3.5326 9.0368 9.0872 8.2118 1.3941 1.9067 5.4606 5.8798 6.6499 -4.503 -4.4673 4.6384 1.463 -3.6249 0.6655 3.8565 2.8816 2.4608 4.1789 2.1614 3.4763 4.1706 2.4477 4.6384 5.1563 2.8816 3.8565 2.1613 1.2863 5.4621 -0.4343 -2.2306 0.3967 2.2073 -2.8192 0.4188 -2.6637 -1.2428 -0.2789 1.3302 -1.8553 -3.2145 -0.8674 -3.8929 -3.7783 -0.2818 0.6636 -3.8906 -3.5284 -0.5128 1.4437 -2.8631 0.2512 1.2361 -5.4621 3.4383 2.2692 2.0373 4.5944 1.7934 1.6068 3.2369 3.9988 4.2208 4.7879 5.2428 4.9074 5.7706 5.18 4.3413 3.5875 1.0337 4.8718 5.6517 6.0524 -2.2207 0.1285 -0.1455 -3.1765 2.7564 -2.9374 -1.4944 -0.7605 -1.6036 -2.3375 1.3506 -4.4495 -4.2639 1.168 -3.2928 -4.0553 -4.4883 -4.1355 -1.1047 2.0311 -3.326 -2.4506 -2.4002 0.1199 1.6984 -5.2866 -6.0567 -5.6376 8 8 8 8 3 3 3 3 8 8 8 8 8 3 3 8 8 3 8 3 8 8 8 8 8 8 8 8 4 4 6 6 7 8 9 10 14 17 19 19 20 22 23 24 25 26 27 28 30 34 37 37 38 41 42 44 14 20 30 38 3 11 12 16 17 19 20 25 24 27 29 27 31 36 31 32 34 37 38 41 42 44 45 45 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1190 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB000000000000000000000000000000162C000003C78F1020580180058B1FE00001E00100000000D28C19E0632C8F3C99400A80324F24C008280202102200899213864980820FAC0D191842008669000C8C80798D9F28EC0000040000200009000048000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (15<I>E</I>)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.0<SUP>2,10</SUP>.0<SUP>4,9</SUP>.0<SUP>13,18</SUP>]nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0<SUP>3,11</SUP>.0<SUP>4,9</SUP>]octadeca-3(11),4,6,8-tetraene-18-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/b24-6- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MTARGWPMLJBYNG-UMDHDWCXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 616.37772679 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H48N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 616.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)C6CC7C(C(CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)C6CC\7C(C(CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 64.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 616.37772679 46 8 0 8 1 1 0 0 1 -1