60157301 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 8 8 8 8 8 8 8 8 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 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 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 22 22 22 23 23 26 26 26 27 27 27 28 28 28 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 36 37 37 38 40 40 40 41 41 41 14 15 25 33 24 25 30 38 29 39 40 39 17 24 28 29 31 32 34 35 39 15 16 17 25 14 19 20 42 21 43 26 44 18 45 46 21 24 27 47 22 48 49 23 50 51 52 23 53 54 55 56 57 58 59 29 60 61 30 62 63 36 34 64 65 35 66 67 68 69 70 71 72 73 74 37 75 38 76 77 41 78 79 80 81 82 1 1 1 1 2 2 1 1 2 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 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 12 15 16 17 25 1 1 14 1 13 21 43 1 1 15 1 12 26 44 1 1 18 16 24 27 47 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 13.3263 10.6603 8.9282 11.8683 8.8807 8.0622 3.732 4.5981 10.6603 7.1962 5.4641 11.5263 14.1904 13.3263 12.4202 10.6603 11.5263 9.7942 15.1055 14.2911 12.4202 15.7717 15.2684 9.7942 11.5263 13.0542 8.9282 10.6603 8.0622 9.7942 6.3301 7.1962 10.6603 5.4641 6.3301 9.6897 8.7116 8.2116 4.5981 2.866 2 14.2252 13.3214 13.0297 10.2617 11.0588 9.2573 14.7976 15.6085 14.2239 13.6711 12.4131 16.1884 16.2719 15.8338 15.0746 12.5747 13.4472 13.5337 8.5297 9.3267 11.2708 10.8723 6.7287 5.9316 7.4082 7.8067 10.0403 10.6603 11.2803 5.252 4.8535 5.9316 6.7287 10.1504 8.4594 7.595 2.4675 3.2646 2.31 1.4631 1.69 -0.622 -2.1012 0.8988 -2.5409 1.992 0.3988 -2.1012 -3.6012 0.8988 -1.1012 -2.1012 -0.6012 0.9229 0.4196 -1.1359 -1.1012 0.3988 -0.6012 0.5197 1.9178 0.9334 1.2654 2.1295 0.3988 -1.6012 -1.9092 -1.1012 1.8988 -0.6012 2.3988 -0.6012 -2.1012 -3.1012 -1.1012 -2.6012 3.3933 3.6012 2.7352 -2.6012 -2.6012 -2.1012 0.3039 1.2696 -1.2494 -1.5762 -1.5762 -0.2912 -0.0184 0.1572 2.5342 1.9155 1.5534 0.8063 1.6318 2.3839 2.7184 -2.3023 -2.3887 -1.5162 -1.5762 -1.5762 1.7911 2.4814 -0.1263 -0.1263 -2.6838 -1.9936 -3.1012 -3.7212 -3.1012 -0.5186 -1.2089 -3.0762 -3.0762 3.8082 4.1676 2.6704 -3.0762 -3.0762 -1.5643 -1.7912 -2.6382 8 8 6 5 6 6 8 8 8 5 5 12 14 15 18 30 36 37 30 38 25 43 26 27 36 37 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3C000000000000000000000000000001A20000002C5880000000000000818000001E00000000000F1CE19006320C830004408800ADD2D8008208002422000888018E0CC80E663E84B53B9F1928E7E61198A9879DDF02CF00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxo-ethyl]-1-(2-furylmethyl)-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-(4-ethoxycarbonyl-1-piperazinyl)-2-oxoethyl]-1-(2-furanylmethyl)-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3<I>R</I>,4<I>a</I><I>R</I>,5<I>R</I>,7<I>S</I>)-7-cyclopentyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4<I>a</I>-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxidanylidene-ethyl]-1-(furan-2-ylmethyl)-5-methyl-2-oxidanylidene-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aR,5R,7S)-3-[2-(4-carbethoxypiperazino)-2-keto-ethyl]-7-cyclopentyl-1-(2-furfuryl)-2-keto-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H41N3O8/c1-4-39-29(37)32-13-11-31(12-14-32)26(34)16-22-18-30(28(36)38-3)20(2)41-24(21-8-5-6-9-21)17-25(30)33(27(22)35)19-23-10-7-15-40-23/h7,10,15,17,20-22,24H,4-6,8-9,11-14,16,18-19H2,1-3H3/t20-,22+,24-,30+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LJPUFYNUJNNQIJ-JMBULEGUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.28936527 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H41N3O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)N1CCN(CC1)C(=O)CC2CC3(C(OC(C=C3N(C2=O)CC4=CC=CO4)C5CCCC5)C)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)N1CCN(CC1)C(=O)C[C@H]2C[C@@]3([C@H](O[C@H](C=C3N(C2=O)CC4=CC=CO4)C5CCCC5)C)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.28936527 41 4 4 0 0 0 0 0 1 -1