24790075 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 8 7 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 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 25 26 27 28 28 29 29 30 30 31 32 32 32 33 33 33 15 6 10 11 8 12 15 13 14 16 25 27 7 8 34 9 35 36 37 38 12 39 40 13 41 42 14 43 44 45 46 47 48 49 50 17 18 19 20 21 22 23 24 51 25 28 27 52 26 53 54 55 56 26 57 30 58 32 29 59 31 33 31 60 61 62 63 64 65 66 67 2 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 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 6 2 7 8 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 4.6641 8.9942 6.3961 10.7263 5.5301 8.1282 8.1282 7.2622 7.2622 8.9942 9.8602 6.3961 9.8602 10.7263 5.5301 11.5923 5.5301 11.5923 12.4583 4.6641 6.3961 12.4583 10.7263 13.3244 4.6641 13.3244 6.3961 3.7702 2.8641 3.7702 2.8641 7.2622 2 8.6651 8.7388 8.3402 6.8636 7.6607 7.6607 6.8636 8.3836 8.7822 10.2588 9.4617 6.1841 5.7856 9.4617 10.2588 11.3369 10.9383 12.4583 6.9331 12.4583 10.4163 10.1893 11.0363 13.8613 13.8613 3.7773 3.7773 2.3284 6.9522 7.7991 7.5722 2.3121 1.4643 1.6879 1.0173 0.5173 1.0173 -0.4827 -2.4827 1.0173 2.0173 0.5173 2.5173 -0.4827 1.0173 2.0173 -0.9827 0.5173 0.5173 -0.9827 -0.4827 -1.9827 -0.4827 -0.9827 -0.9827 -2.4827 -2.4827 -0.9827 -1.9827 -1.9827 -1.9827 -0.448 -0.9619 -2.5173 -2.0035 -2.4827 -0.4585 1.3273 1.9097 2.5999 0.0424 0.0424 2.9923 2.9923 -0.375 -1.0653 1.4923 1.4923 2.5999 1.9097 -1.4576 -1.4576 0.4097 1.0999 0.1373 -0.6727 -3.1027 -1.9457 -2.7927 -3.0196 -0.6727 -2.2927 0.172 -3.1373 -2.3156 -3.0196 -2.7927 -1.9457 0.0772 -0.1465 -0.9943 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 16 16 17 17 18 19 20 20 21 22 24 25 28 29 30 25 27 2 18 19 20 21 22 24 25 28 27 26 26 30 29 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 662 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BA0000000000000000000000000000000000000003C78B1020000000000B1F400001E00000000000C28C19E0432C0F3081000A803257254008280202502200898213864D80860F2C09591942108608600C8C9871C88C08E88000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2,6-dimethyl-4-quinolyl)-[3-[4-(o-tolyl)piperazin-1-yl]-1-piperidyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2,6-dimethyl-4-quinolinyl)-[3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2,6-dimethylquinolin-4-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2,6-dimethylquinolin-4-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2,6-dimethylquinolin-4-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2,6-dimethyl-4-quinolyl)-[3-[4-(o-tolyl)piperazino]piperidino]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H34N4O/c1-20-10-11-26-24(17-20)25(18-22(3)29-26)28(33)32-12-6-8-23(19-32)30-13-15-31(16-14-30)27-9-5-4-7-21(27)2/h4-5,7,9-11,17-18,23H,6,8,12-16,19H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YWFLWLKDSWNFJN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.27326172 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H34N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C(N=C2C=C1)C)C(=O)N3CCCC(C3)N4CCN(CC4)C5=CC=CC=C5C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C(N=C2C=C1)C)C(=O)N3CCCC(C3)N4CCN(CC4)C5=CC=CC=C5C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.27326172 33 1 0 1 0 0 0 0 1 -1