60158101 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 8 8 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 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 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 14 14 14 16 16 16 17 17 18 18 18 20 20 20 21 21 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 29 30 30 30 31 31 32 32 33 34 34 34 19 25 15 19 24 28 23 24 29 32 13 15 16 23 26 53 11 13 14 19 12 35 36 15 18 37 17 22 38 39 20 40 41 21 42 23 43 44 21 45 46 47 48 24 49 50 27 51 52 29 54 55 56 57 58 30 59 60 31 61 62 63 33 64 33 34 65 66 67 68 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 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 2 1 1 1 1 1 2 1 1 1 1 1 10 11 13 14 19 1 1 12 11 18 15 37 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 8.2734 9.7734 9.7734 12.7734 7.1753 11.2734 3.6636 10.6394 6.3092 9.7734 8.9073 8.9073 10.6394 10.2734 9.7734 11.5333 11.5333 8.0413 9.2734 12.4394 12.4394 11.2734 7.1753 11.7734 7.7734 5.4432 6.7734 13.2734 4.5772 14.2734 4.4727 2.9945 3.4945 2 8.6953 8.2967 8.3704 10.381 9.6907 11.1287 11.9269 11.5261 7.6428 8.4398 12.6484 13.0502 13.0502 12.6484 11.1657 11.856 8.356 7.6657 6.3092 5.8418 5.0447 6.7734 6.1534 6.7734 13.381 12.6907 14.2734 14.8934 14.2734 4.9334 3.2424 2.0648 1.3834 1.9352 1.1682 -2.6978 2.0342 2.0342 -0.1978 2.9003 -1.2911 -1.1978 -1.6978 0.3022 -0.1978 -1.1978 -0.1978 1.1682 -1.6978 -1.7325 0.3368 -1.6978 1.1682 -1.2186 -0.177 1.1682 -1.1978 2.0342 2.0342 -1.1978 2.0342 2.9003 -1.6978 2.9003 -2.6923 -2.0342 -2.9003 -1.9297 0.3848 -0.3055 -0.8878 1.7788 1.3803 -2.2023 -2.2115 0.9568 -2.1728 -2.1728 -1.8023 -1.1125 -0.2831 0.4067 0.5576 0.9562 2.2463 2.6448 -2.3178 -0.7229 -0.7229 2.6542 2.0342 1.4142 3.5108 3.1123 2.2803 2.9003 3.5202 -3.1072 -3.4666 -1.3131 -1.8649 -2.5463 8 8 6 6 8 8 8 7 7 10 12 29 31 32 29 32 14 18 31 33 33 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 811 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000000001200000002C4000000000000000818000001E00100000000F0CE19006320C83C004408800A5D258008208002422000888818E0CC80E263A84B53B871928E6D61198A9879DFFEA8F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (1R,3S)-1-(3-ethoxy-3-oxo-propyl)-3-[2-[(5-methyl-2-furyl)methylamino]-2-oxo-ethyl]-4-oxo-3,6,7,8-tetrahydro-2H-quinolizine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3S)-1-(3-ethoxy-3-oxopropyl)-3-[2-[(5-methyl-2-furanyl)methylamino]-2-oxoethyl]-4-oxo-3,6,7,8-tetrahydro-2H-quinolizine-1-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (1<I>R</I>,3<I>S</I>)-1-(3-ethoxy-3-oxopropyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-4-oxo-3,6,7,8-tetrahydro-2<I>H</I>-quinolizine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (1R,3S)-1-(3-ethoxy-3-oxopropyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-4-oxo-3,6,7,8-tetrahydro-2H-quinolizine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (1R,3S)-1-(3-ethoxy-3-oxidanylidene-propyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxidanylidene-ethyl]-4-oxidanylidene-3,6,7,8-tetrahydro-2H-quinolizine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3S)-1-(3-ethoxy-3-keto-propyl)-4-keto-3-[2-keto-2-[(5-methyl-2-furyl)methylamino]ethyl]-3,6,7,8-tetrahydro-2H-quinolizine-1-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H34N2O7/c1-4-32-22(29)11-12-25(24(31)33-5-2)15-18(23(30)27-13-7-6-8-20(25)27)14-21(28)26-16-19-10-9-17(3)34-19/h8-10,18H,4-7,11-16H2,1-3H3,(H,26,28)/t18-,25-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LWHVKTJGJNFULB-IQGLISFBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.23660143 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H34N2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CCC1(CC(C(=O)N2C1=CCCC2)CC(=O)NCC3=CC=C(O3)C)C(=O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CC[C@]1(C[C@H](C(=O)N2C1=CCCC2)CC(=O)NCC3=CC=C(O3)C)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.23660143 34 2 2 0 0 0 0 0 1 -1