56589232 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 8 8 8 8 8 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 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 27 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 33 34 34 35 35 36 36 37 37 38 38 39 10 13 17 30 16 17 25 11 16 20 25 33 69 9 10 11 17 12 40 41 18 42 14 16 19 43 14 15 44 45 21 22 23 46 47 48 25 49 50 24 51 52 53 54 55 56 57 58 59 60 61 26 62 63 27 28 29 64 65 32 66 31 67 68 70 71 72 32 73 74 75 76 34 77 78 35 36 37 79 38 80 39 81 39 82 83 1 1 1 1 2 2 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 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 2 1 1 1 2 1 2 1 1 1 1 8 9 11 10 17 2 1 10 1 8 18 42 1 1 12 9 16 19 43 1 1 13 1 15 14 44 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 11.5942 8.9282 7.1962 10.1362 6.3301 8.9282 5.4641 9.7942 8.9282 10.6882 9.7942 8.0622 11.5942 10.6882 12.4583 8.0622 9.7942 11.3221 7.1962 8.9282 13.3224 12.9617 11.955 8.0622 6.3301 8.0622 8.9282 7.1962 8.9282 8.9282 8.0622 7.1962 4.5981 3.732 3.732 2.866 2.866 2 2 8.5297 9.3267 11.2977 8.0622 12.3312 10.681 10.8426 11.7152 11.8016 6.7976 7.5947 9.5388 9.1403 13.6345 13.8582 13.0104 12.4259 13.2737 13.4974 12.4907 11.6429 11.4193 7.4516 7.8501 9.1403 9.5388 6.6592 9.5388 9.1403 5.4641 8.3082 8.9282 9.5482 8.4607 7.6636 6.9841 6.5856 4.9966 4.1996 4.269 2.866 2.866 1.4631 1.4631 -1.7708 -3.25 -0.25 -3.6897 -0.75 -0.25 -2.25 -1.75 -2.25 -2.2847 -0.75 -1.75 -0.7292 -0.2153 -0.2258 -0.75 -2.75 -3.058 -2.25 0.75 0.2775 -1.0899 0.6382 1.25 -1.75 2.25 2.75 2.75 3.75 -4.25 4.25 3.75 -1.75 -2.25 -3.25 -1.75 -3.75 -2.25 -3.25 -2.725 -2.725 -2.3982 -2.37 -1.1528 0.4046 -3.4511 -3.5375 -2.665 -2.725 -2.725 0.6423 1.3326 -0.2583 0.5896 0.8132 -1.402 -1.6257 -0.7779 0.9503 1.174 0.3262 1.3577 0.6674 2.1674 2.8577 2.44 3.6423 4.3326 -2.87 -4.25 -4.87 -4.25 4.725 4.725 4.3326 3.6423 -1.275 -1.275 -3.56 -1.13 -4.37 -1.94 -3.56 6 6 6 5 8 8 8 8 8 8 8 10 12 13 34 34 35 36 37 38 17 18 19 44 35 36 37 38 39 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 974 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000000000000003C4081000000000000810000001E00100000000F1CE19806320883C00400880225D2580082000020020008888108048808243E80B11186300867F60088A8079DDF82CF00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7R)-3-[2-(benzylamino)-2-oxo-ethyl]-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-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,7R)-7-tert-butyl-1-[2-(1-cyclohexenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[(phenylmethyl)amino]ethyl]-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>R</I>)-3-[2-(benzylamino)-2-oxoethyl]-7-<I>tert</I>-butyl-1-[2-(cyclohexen-1-yl)ethyl]-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,7R)-3-[2-(benzylamino)-2-oxoethyl]-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-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,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]-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,7R)-3-[2-(benzylamino)-2-keto-ethyl]-7-tert-butyl-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 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H44N2O5/c1-22-32(30(37)38-5)20-25(18-28(35)33-21-24-14-10-7-11-15-24)29(36)34(17-16-23-12-8-6-9-13-23)26(32)19-27(39-22)31(2,3)4/h7,10-12,14-15,19,22,25,27H,6,8-9,13,16-18,20-21H2,1-5H3,(H,33,35)/t22-,25+,27-,32+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PIPYNSBMRCFRKC-PICMWPILSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.32502251 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H44N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2(CC(C(=O)N(C2=CC(O1)C(C)(C)C)CCC3=CCCCC3)CC(=O)NCC4=CC=CC=C4)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)C(C)(C)C)CCC3=CCCCC3)CC(=O)NCC4=CC=CC=C4)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.32502251 39 4 4 0 0 0 0 0 1 -1