56928193 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 95 96 97 98 99 16 16 8 8 8 8 8 8 8 7 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 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 1 2 2 3 4 4 5 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 19 19 19 19 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 27 27 27 28 29 29 31 31 31 32 32 32 33 33 33 34 34 35 35 36 36 36 37 37 38 38 39 40 41 41 42 42 43 43 44 46 46 46 47 48 49 49 49 50 50 50 51 51 51 52 52 52 6 7 11 21 47 48 18 28 35 23 30 45 50 15 23 56 18 67 30 33 36 39 40 44 48 16 17 18 17 20 53 54 55 22 23 24 57 29 58 25 26 59 27 30 60 28 61 62 26 63 64 65 66 28 68 69 70 31 71 32 72 73 34 74 75 34 76 77 78 79 37 38 80 81 82 39 41 40 83 42 44 43 84 45 46 45 85 47 86 87 88 89 49 51 52 90 91 92 93 94 95 96 97 98 99 2 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 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 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 10 16 17 18 1 1 16 15 20 17 53 2 1 19 22 24 23 57 2 1 22 19 27 30 60 1 1 28 4 27 24 70 2 1 20 16 58 29 31 71 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 95 96 97 98 99 3.9245 11.6751 6.5369 7.1363 8.8342 4.0982 3.7509 10.5663 5.5912 7.1022 4.9093 9.7002 8.6363 10.7241 6.2361 5.3701 5.3698 5.8941 7.9682 5.3701 2.9397 8.8342 7.9682 7.2312 2 2.1737 8.625 7.6363 6.2361 9.7002 7.1022 7.9682 8.8342 8.8342 7.6363 10.5663 7.1363 8.6363 7.6363 9.1363 6.0948 7.1294 5.567 10.1363 6.0878 7.6394 10.7241 11.6751 12.4841 4.5912 13.3977 12.3796 4.5201 5.582 4.7593 7.6392 7.1912 4.8332 2.9937 9.5212 6.6947 6.8657 2.1077 1.38 1.591 2.4837 4.6973 9.2415 8.6241 7.9737 6.2361 7.5007 6.7036 7.5697 8.3667 8.6222 8.2236 9.0463 9.4448 10.2563 11.1032 10.8763 8.9463 5.791 4.947 8.1727 7.9556 7.1061 10.5325 12.9857 4.5936 3.9712 4.5888 13.1455 13.9641 13.6499 12.9962 12.3148 11.763 -1.6647 2.0685 -0.8987 0.8365 -2.1044 -2.6495 -0.6798 -1.1044 5.2206 -3.1044 -1.4911 -2.6044 3.4346 3.3776 -2.6044 -3.1044 -2.104 -1.6647 -1.6044 -4.1044 -1.8384 -1.1044 -2.6044 -0.9373 -1.4963 -2.4812 -0.1326 -0.0295 -4.6044 -1.6044 -4.1044 -4.6044 -3.1044 -4.1044 1.7025 -3.1044 2.5685 1.7025 3.4346 2.5685 2.5525 4.3446 3.4505 2.5685 4.3526 5.2048 1.7595 3.0685 3.6563 5.2244 3.2496 4.6508 -3.1045 -1.5214 -1.9964 -3.4143 -1.9491 -4.4144 -1.2207 -0.6039 -0.6265 -1.4382 -0.8857 -1.4963 -2.6932 -3.0181 -0.9085 -0.0665 0.4874 0.4906 -5.2244 -3.6294 -3.6294 -5.0794 -5.0794 -2.5218 -3.2121 -4.687 -3.9967 -3.6413 -3.4144 -2.5675 1.1656 2.012 3.4481 4.8886 5.7381 5.521 1.1699 4.0208 5.8444 5.2268 4.6044 2.6832 2.9974 3.816 4.7157 5.2675 4.586 8 8 8 8 8 8 6 6 5 6 5 8 8 8 8 8 8 8 8 8 8 2 2 13 13 14 14 15 16 19 22 28 35 35 37 37 38 39 41 42 43 44 47 48 39 40 44 48 18 53 57 60 4 37 38 39 41 40 42 43 45 45 47 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8006000000000000000000018300001E20000003C4000000000000000B1FC00001E04104000000D9CE5DE06B2C7F3C8140AAC0325725470C2F8A0612A38089835BE6C980C66F2E4B1BB963828E6D619E8E807BFFCEFCEA0000202000A00004000040400140000800008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[[2-(2-isopropylthiazol-4-yl)-7-methoxy-8-methyl-4-quinolyl]oxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[[7-methoxy-8-methyl-2-(2-propan-2-yl-4-thiazolyl)-4-quinolinyl]oxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,4<I>R</I>,6<I>R</I>,7<I>Z</I>,15<I>R</I>,17<I>R</I>)-<I>N</I>-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.0<SUP>4,6</SUP>]octadec-7-ene-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-2,14-bis(oxidanylidene)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[[2-(2-isopropylthiazol-4-yl)-7-methoxy-8-methyl-4-quinolyl]oxy]-2,14-diketo-13-methyl-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C38H47N5O7S2/c1-21(2)35-40-30(20-51-35)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24+,27+,28+,38+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JITODEVMIJLXIR-DKNYXMQZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 749.29169120 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H47N5O7S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 749.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=CSC(=N7)C(C)C)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=CSC(=N7)C(C)C)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 194 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 749.29169120 52 5 5 0 1 1 0 0 1 -1