60160036 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 17 17 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 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 2 3 3 4 4 5 6 7 7 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 16 16 17 17 17 18 20 20 20 21 22 22 22 24 24 24 25 25 25 26 26 28 28 29 29 29 30 30 30 31 31 32 32 33 33 33 34 35 35 36 36 36 37 38 38 39 39 41 41 42 43 43 44 44 45 45 46 46 47 47 48 48 49 50 34 40 16 20 23 33 19 23 26 36 27 37 42 49 18 19 25 27 29 30 31 32 37 15 16 18 23 17 51 52 24 53 19 22 54 21 21 26 55 56 27 57 58 59 60 61 28 62 63 64 65 34 35 31 66 67 32 68 69 70 71 72 73 74 75 76 38 39 77 41 78 79 42 40 80 40 81 43 44 45 46 82 47 83 48 84 50 85 50 86 49 87 88 89 1 1 1 1 1 1 2 2 1 1 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 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 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 14 15 18 16 23 2 1 16 3 14 24 53 1 1 17 15 19 22 54 1 1 20 3 26 21 55 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 8.0622 4.5981 10.7282 9.2702 6.3301 8.0622 12.4602 7.1962 2 3.675 8.0622 5.4641 3.732 8.9282 8.0622 9.8222 7.1962 8.9282 7.1962 10.7282 9.8222 6.3301 8.9282 10.4561 8.0622 11.5923 6.3301 7.1962 4.5981 5.4641 3.732 4.5981 8.6274 7.1962 6.3301 13.3243 2.866 6.3301 5.4641 5.4641 14.1923 2.866 15.0564 14.1961 2.057 15.9243 15.0641 2.366 3.366 15.9282 7.6636 8.4607 10.4317 6.6592 11.2657 9.815 6.1181 5.7196 9.9766 10.8492 10.9356 8.6728 8.2742 11.989 11.1919 4.9966 4.1996 5.6762 6.0747 3.52 3.1215 4.1996 4.9966 8.1525 8.2289 9.1024 6.3301 13.721 12.924 6.3301 4.9272 15.054 13.6604 1.4674 16.4601 15.0665 2.0016 3.7304 16.4663 5.2694 5.2694 0.7486 -1.1703 2.2694 -0.7306 1.7969 -1.2306 -2.2306 -4.3184 2.2694 -1.2306 -2.2306 0.7694 0.2694 0.2348 0.7694 1.7694 1.7694 1.7902 2.3041 0.2694 -0.2306 -0.5386 3.2694 2.2936 -0.7306 3.7694 -0.7306 -2.2306 -1.2306 -2.7306 -1.9363 4.7694 3.2694 2.3002 -2.7306 5.2694 3.7694 4.7694 1.8036 -3.7306 2.3069 0.8036 -4.3184 1.8103 0.3069 -5.2694 -5.2694 0.8103 -0.2055 -0.2055 0.1212 1.0794 1.4813 2.924 0.852 0.1618 -0.9317 -1.0181 -0.1455 3.1618 3.852 2.77 2.767 -0.2556 -0.2556 -2.8132 -2.1229 -0.648 -1.3382 -3.2055 -3.2055 -1.5378 -2.4113 -2.3348 2.6494 2.7767 2.7736 5.8894 3.4594 2.9269 0.4915 -4.1268 2.1223 -0.3131 -5.771 -5.771 0.5023 8 8 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 14 16 17 20 28 28 34 35 38 39 41 41 42 43 44 45 46 47 48 42 49 23 24 22 26 34 35 38 39 40 40 43 44 45 46 47 48 50 50 49 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1270 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000600000000000000000000000001200000003C788102000000000081D000001E02000000000F1EE19826320C830004408802ADD2D802820800242700088801CE0EC80F663E85B73F973928E7E6119AA9879DDF22CF04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7R)-7-(benzyloxymethyl)-1-[(2,4-dichlorophenyl)methyl]-3-[2-[4-(furan-2-carbonyl)piperazin-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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aR,5R,7R)-1-[(2,4-dichlorophenyl)methyl]-3-[2-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-2-oxoethyl]-5-methyl-2-oxo-7-(phenylmethoxymethyl)-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>)-1-[(2,4-dichlorophenyl)methyl]-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-2-oxo-7-(phenylmethoxymethyl)-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)-1-[(2,4-dichlorophenyl)methyl]-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-2-oxo-7-(phenylmethoxymethyl)-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)-1-[(2,4-dichlorophenyl)methyl]-3-[2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-2-oxidanylidene-7-(phenylmethoxymethyl)-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)-7-(benzoxymethyl)-1-(2,4-dichlorobenzyl)-3-[2-[4-(2-furoyl)piperazino]-2-keto-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/C37H39Cl2N3O8/c1-24-37(36(46)47-2)20-27(17-33(43)40-12-14-41(15-13-40)35(45)31-9-6-16-49-31)34(44)42(21-26-10-11-28(38)18-30(26)39)32(37)19-29(50-24)23-48-22-25-7-4-3-5-8-25/h3-11,16,18-19,24,27,29H,12-15,17,20-23H2,1-2H3/t24-,27+,29-,37+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OGHZCSKNMITELF-MHJKBUKISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 723.2114206 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H39Cl2N3O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 724.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2(CC(C(=O)N(C2=CC(O1)COCC3=CC=CC=C3)CC4=C(C=C(C=C4)Cl)Cl)CC(=O)N5CCN(CC5)C(=O)C6=CC=CO6)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)COCC3=CC=CC=C3)CC4=C(C=C(C=C4)Cl)Cl)CC(=O)N5CCN(CC5)C(=O)C6=CC=CO6)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 2021.05.07 723.2114206 50 4 4 0 0 0 0 0 1 -1