60159948 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 16 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 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 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 30 30 30 31 31 31 32 32 32 33 33 33 3 4 6 19 13 29 33 9 12 13 14 15 9 10 13 34 35 36 11 37 38 12 39 40 41 42 16 43 44 18 21 17 45 46 18 47 48 25 23 24 22 30 31 32 28 49 26 27 26 50 27 51 29 52 53 54 29 55 56 57 58 59 60 61 62 63 64 65 66 67 2 2 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 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 10 13 34 3 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 9.8622 5.532 10.3622 9.3622 2.868 8.9962 6.3981 7.2641 8.1301 7.2641 8.1301 8.9962 6.3981 7.2641 5.532 7.2641 6.3981 5.532 10.7282 13.3263 4.6381 12.4602 11.5942 10.7282 4.6381 12.4602 11.5942 3.732 3.732 14.1923 13.8263 12.8263 2 7.2641 8.5287 7.7316 6.6535 7.052 7.7316 8.5287 9.2082 9.6067 7.4762 7.8747 7.8747 7.4762 6.7966 5.9995 4.6453 11.5942 10.1913 4.6453 12.9972 11.5942 3.1963 14.5023 14.7292 13.8823 13.2893 14.1363 14.3632 13.3632 12.5163 12.2893 1.6921 1.4619 2.3079 -0.5173 -1.0173 -1.3834 0.3487 2.5068 -1.0173 0.4827 -1.0173 -0.5173 -2.0173 -2.5173 -2.0173 -0.5173 0.9827 0.9827 1.9827 2.4827 1.9827 -0.0173 1.4827 0.448 0.9827 -0.5173 0.9827 2.5173 -0.0173 1.4827 0.9619 2.0035 1.9827 0.6166 2.3487 2.0102 -0.3973 -0.0424 -0.0424 -1.9097 -2.5999 -2.9923 -2.9923 -2.5999 -1.9097 0.4001 1.0903 1.875 2.5653 2.9576 2.9576 -0.172 -1.1373 1.2927 3.1373 -0.3273 2.1027 0.6498 1.4457 2.2927 2.5196 0.3066 0.0797 0.9266 2.6587 2.8856 2.0387 2.5483 1.7022 1.472 3 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 18 19 19 21 22 22 23 24 25 28 13 18 21 25 23 24 28 26 27 26 27 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 779 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B38004000000000000000000000000000000000003C7881000000000000B14000001E04004000000F0CC1D80632C783000402880225525070C208102122000888190E6C880C263AC4F19B84302864C611C8E807B8C1F00F90400100000200002080020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-(4-tert-butylphenyl)sulfonyl-3-piperidyl]-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-(4-tert-butylphenyl)sulfonyl-3-piperidinyl]-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-(4-<I>tert</I>-butylphenyl)sulfonylpiperidin-3-yl]-(6-methoxy-3,4-dihydro-2<I>H</I>-quinolin-1-yl)methanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-(4-tert-butylphenyl)sulfonyl-3-piperidyl]-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H34N2O4S/c1-26(2,3)21-9-12-23(13-10-21)33(30,31)27-15-5-8-20(18-27)25(29)28-16-6-7-19-17-22(32-4)11-14-24(19)28/h9-14,17,20H,5-8,15-16,18H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WOQNNCXSPCLKRN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.22392874 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H34N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCCC(C2)C(=O)N3CCCC4=C3C=CC(=C4)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCCC(C2)C(=O)N3CCCC4=C3C=CC(=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 75.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.22392874 33 1 0 1 0 0 0 0 1 -1