71499572 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 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 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 3 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 15 15 15 16 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 31 31 31 32 32 33 33 34 35 35 35 17 24 14 17 21 30 33 11 14 19 21 27 58 9 10 11 17 12 36 37 13 38 39 16 14 18 40 15 41 42 16 43 44 45 21 46 47 20 48 49 22 50 51 23 52 53 25 54 55 28 56 57 26 59 60 29 61 62 30 63 64 65 66 67 31 68 69 32 70 71 72 34 73 34 35 74 75 76 77 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 8 9 10 11 17 1 1 12 9 14 18 40 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 2.934 6.3981 4.666 7.2641 9.9667 4.666 8.1301 3.8 4.666 2.9061 3.8 5.5321 2 5.5321 2 2.9061 3.8 6.3981 4.666 5.5321 7.2641 5.5321 6.3981 2.934 6.3981 7.2641 8.9962 2.068 7.2641 9.8622 8.1301 10.7757 10.9449 11.4449 11.3516 5.0646 4.2675 3.3107 2.5124 5.5321 1.7909 1.3891 1.3891 1.7909 2.9132 6.7966 5.9996 4.0555 4.454 6.1426 5.7441 4.9215 5.32 7.0087 6.6101 3.5446 3.146 8.1301 5.7875 6.186 7.8747 7.4762 8.5976 9.3947 2.378 1.531 1.758 6.6535 7.0521 7.8201 8.6671 8.4401 10.9046 12.0615 11.918 11.6038 10.7852 3.75 0.75 3.75 1.25 3.7445 0.75 2.75 2.25 2.75 2.7847 1.25 2.25 2.2708 1.25 1.2292 0.7153 3.25 2.75 -0.25 -0.75 2.25 -1.75 -2.25 4.75 -3.25 -3.75 2.25 5.25 -4.75 2.75 -5.25 2.3433 3.9524 3.0864 4.866 3.225 3.225 3.2544 3.2637 2.87 2.8545 2.1647 1.3353 0.6455 0.0954 3.225 3.225 -0.1423 -0.8326 -0.8577 -0.1674 -1.6423 -2.3326 -2.3577 -1.6674 4.6423 5.3326 3.37 -3.1423 -3.8326 -3.8577 -3.1674 1.775 1.775 5.7869 5.56 4.7131 -4.6423 -5.3326 -5.7869 -5.56 -4.7131 1.7368 3.0216 4.6138 5.4324 5.1182 8 8 5 6 8 8 8 5 5 8 12 30 32 33 30 33 17 18 32 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 766 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000000001200000002C4000000000000000818000001E00100000000F0CE19006320C83C004408800A5D258008208002422000888818E0CC80E263A84B53B871928E6D61198A9879DDFC28F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3R,4aS)-3-[2-[(5-methyl-2-furyl)methylamino]-2-oxo-ethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aS)-3-[2-[(5-methyl-2-furanyl)methylamino]-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3<I>R</I>,4<I>a</I><I>S</I>)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3<I>H</I>-quinoline-4<I>a</I>-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3R,4aS)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3R,4aS)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxidanylidene-ethyl]-1-octyl-2-oxidanylidene-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aS)-2-keto-3-[2-keto-2-[(5-methyl-2-furyl)methylamino]ethyl]-1-octyl-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H42N2O5/c1-4-6-7-8-9-12-17-30-24-13-10-11-16-28(24,27(33)34-5-2)19-22(26(30)32)18-25(31)29-20-23-15-14-21(3)35-23/h13-15,22H,4-12,16-20H2,1-3H3,(H,29,31)/t22-,28-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IKCIDCBYFXWLML-DWACAAAGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.30937244 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H42N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCN1C2=CCCCC2(CC(C1=O)CC(=O)NCC3=CC=C(O3)C)C(=O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCN1C2=CCCC[C@@]2(C[C@@H](C1=O)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 88.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.30937244 35 2 2 0 0 0 0 0 1 -1