60157300 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 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 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 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 21 21 21 22 22 25 25 25 26 26 26 27 27 27 27 28 28 28 29 29 29 30 30 33 33 33 34 34 34 35 35 36 36 37 38 38 38 39 39 40 40 41 13 14 24 38 23 24 31 32 37 41 16 23 28 31 33 34 32 35 36 14 15 16 24 13 18 19 42 20 43 26 44 17 45 46 20 23 25 47 21 48 49 22 50 51 52 22 53 54 55 56 31 57 58 59 60 61 29 30 32 62 37 63 64 30 65 66 67 68 35 69 70 36 71 72 73 74 75 76 39 77 78 79 40 80 41 81 82 1 1 1 1 2 2 2 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 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 11 14 15 16 24 1 1 13 1 12 20 43 1 1 14 1 11 26 44 1 1 17 15 23 25 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 12.5942 9.9282 8.1962 11.1362 7.3301 3.866 8.1486 9.9282 6.4641 4.732 10.7942 13.4583 12.5942 11.6882 9.9282 10.7942 9.0622 14.3734 13.559 11.6882 15.0397 14.5364 9.0622 10.7942 8.1962 12.3221 3 9.9282 2.5 2 7.3301 3.866 5.5981 6.4641 4.732 5.5981 9.0622 9.9282 8.9576 7.9795 7.4795 12.9371 13.3312 12.2977 9.5297 10.3267 8.5252 14.0655 14.8764 13.4918 12.939 11.681 15.4563 15.5399 15.1018 14.3425 7.7976 8.5947 11.8426 12.7152 12.8016 2.8395 10.5388 10.1403 2.975 2.025 1.4174 1.8923 5.9966 5.1996 6.6762 7.0747 4.52 4.1215 5.1996 5.9966 9.3082 9.9282 10.5482 9.4184 7.7273 6.8629 -0.622 -2.1012 0.8988 -2.5409 0.3988 -3.6012 1.992 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 -1.1012 -1.9092 -2.1012 1.8988 -1.2352 -2.1012 -0.6012 -2.6012 -0.6012 -2.1012 -1.1012 -2.6012 2.3988 -3.1012 3.3933 3.6012 2.7352 1.2586 -0.004 -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 -1.5762 -1.5762 -2.3023 -2.3887 -1.5162 -2.7001 1.7911 2.4814 -0.8367 -0.8367 -1.8892 -2.7118 -0.1263 -0.1263 -2.6838 -1.9936 -0.5186 -1.2089 -3.0762 -3.0762 -3.1012 -3.7212 -3.1012 3.8082 4.1676 2.6704 8 8 6 5 6 6 8 8 8 7 7 11 13 14 17 37 39 40 37 41 24 43 26 25 39 40 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000018000001A20000002C5880000000000000818000001E00000000000F1CE19006320C830004408800ADD2D8008208002422000888018E0CC80E663E84B53B971928E7E61198A9879DDF02CF00000000000000000000000000000000000000000000 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-(cyclopropanecarbonyl)piperazin-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-[cyclopropyl(oxo)methyl]-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-(cyclopropanecarbonyl)piperazin-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-(cyclopropanecarbonyl)piperazin-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-cyclopropylcarbonylpiperazin-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)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazino]-2-keto-ethyl]-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/C31H41N3O7/c1-20-31(30(38)39-2)18-23(16-27(35)32-11-13-33(14-12-32)28(36)22-9-10-22)29(37)34(19-24-8-5-15-40-24)26(31)17-25(41-20)21-6-3-4-7-21/h5,8,15,17,20-23,25H,3-4,6-7,9-14,16,18-19H2,1-2H3/t20-,23+,25-,31+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UGRYZPDDEXMVNW-OEFJALJLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 567.29445066 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H41N3O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 567.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2(CC(C(=O)N(C2=CC(O1)C3CCCC3)CC4=CC=CO4)CC(=O)N5CCN(CC5)C(=O)C6CC6)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1[C@]2(C[C@@H](C(=O)N(C2=C[C@@H](O1)C3CCCC3)CC4=CC=CO4)CC(=O)N5CCN(CC5)C(=O)C6CC6)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 567.29445066 41 4 4 0 0 0 0 0 1 -1