56589241 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 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 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 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 15 15 15 16 16 16 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 34 35 35 36 36 37 37 37 38 38 38 39 39 41 41 41 42 42 42 13 16 20 37 19 20 28 40 41 40 14 19 23 28 30 31 35 36 40 12 13 14 20 15 43 44 22 45 17 19 21 46 17 18 47 48 24 25 26 28 49 50 51 52 53 27 54 55 56 57 58 59 60 61 62 63 64 29 65 66 32 33 35 67 68 36 69 70 34 71 72 38 73 39 74 75 76 77 78 79 80 81 82 39 83 84 85 86 42 87 88 89 90 91 1 1 1 1 2 2 2 1 1 2 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 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 11 12 14 13 20 2 1 13 1 11 22 45 1 1 15 12 19 21 46 1 1 16 1 18 17 47 2 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 13.3263 10.6603 8.9282 11.8683 8.0622 3.732 4.5981 10.6603 7.1962 5.4641 11.5263 10.6603 12.4202 11.5263 9.7942 13.3263 12.4202 14.1904 9.7942 11.5263 8.9282 13.0542 10.6603 15.0545 14.6937 13.687 9.7942 8.0622 9.7942 7.1962 6.3301 10.6603 8.9282 10.6603 6.3301 5.4641 10.6603 8.9282 9.7942 4.5981 2.866 2 10.2617 11.0588 13.0297 9.2573 14.0632 12.4131 8.5297 9.3267 12.5747 13.4472 13.5337 11.2708 10.8723 15.3665 15.5902 14.7424 14.158 15.0058 15.2295 14.2228 13.375 13.1513 9.1836 9.5822 7.4082 7.8067 6.7287 5.9316 10.8723 11.2708 8.3913 11.2708 10.8723 5.9316 6.7287 5.252 4.8535 10.0403 10.6603 11.2803 8.7162 8.3176 10.1928 9.3957 2.4675 3.2646 2.31 1.4631 1.69 -1.5208 -3 -0 -3.4397 -0.5 -3 -4.5 -0 -2 -3 -1.5 -2 -2.0347 -0.5 -1.5 -0.4792 0.0347 0.0241 -0.5 -2.5 -2 -2.808 1 0.5275 -0.8399 0.8882 1.5 -1.5 2.5 -3 -1.5 3 3 4 -3.5 -2 -4 4 4.5 -3.5 -3.5 -3 -2.475 -2.475 -2.1482 -1.19 -0.9028 0.6546 -2.475 -2.475 -3.2011 -3.2875 -2.415 0.8923 1.5826 -0.0083 0.8396 1.0632 -1.152 -1.3757 -0.5279 1.2003 1.424 0.5762 1.6077 0.9174 -3.5826 -2.8923 -1.025 -1.025 2.4174 3.1077 2.69 3.8923 4.5826 -3.975 -3.975 -1.4174 -2.1077 -4 -4.62 -4 4.5826 3.8923 4.975 4.975 -3.975 -3.975 -2.4631 -2.69 -3.5369 6 6 6 5 11 13 15 16 20 22 21 47 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1100 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F38000000000000000000000000000000000000002C5881000000000000800000001E00000000000F1CE18006020803000400880225D2580000000020020000080108000800441E00A1001E100007E6008820039DDF82CF00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxo-ethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(1-cyclohexenyl)ethyl]-3-[2-(4-ethoxycarbonyl-1-piperazinyl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (3<I>R</I>,4<I>a</I><I>R</I>,5<I>R</I>,7<I>R</I>)-7-<I>tert</I>-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4<I>a</I>-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxidanylidene-ethyl]-5-methyl-2-oxidanylidene-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4aR,5R,7R)-7-tert-butyl-3-[2-(4-carbethoxypiperazino)-2-keto-ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-keto-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C32H49N3O7/c1-7-41-30(39)34-17-15-33(16-18-34)27(36)19-24-21-32(29(38)40-6)22(2)42-26(31(3,4)5)20-25(32)35(28(24)37)14-13-23-11-9-8-10-12-23/h11,20,22,24,26H,7-10,12-19,21H2,1-6H3/t22-,24+,26-,32+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WBZRDQPQWZWMGJ-IYYDVVKUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 587.35705091 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C32H49N3O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 587.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)N1CCN(CC1)C(=O)CC2CC3(C(OC(C=C3N(C2=O)CCC4=CCCCC4)C(C)(C)C)C)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)N1CCN(CC1)C(=O)C[C@H]2C[C@@]3([C@H](O[C@H](C=C3N(C2=O)CCC4=CCCCC4)C(C)(C)C)C)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 587.35705091 42 4 4 0 0 0 0 0 1 -1