70163796 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 8 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 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 25 25 26 27 27 28 28 29 29 30 31 31 33 33 34 34 35 35 36 36 36 37 37 37 38 38 39 39 40 30 36 32 37 10 11 13 16 20 60 20 25 23 26 8 9 12 41 10 42 43 11 44 45 46 47 48 49 14 50 51 15 52 53 16 54 55 17 56 57 58 59 18 19 21 61 22 62 23 24 63 24 64 27 65 26 28 29 31 66 30 67 32 68 32 33 69 34 35 38 70 39 71 72 73 74 75 76 77 40 78 40 79 80 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 27 23 66 31 33 69 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 68 69 70 71 72 73 74 75 76 77 78 79 80 2 2 10.7263 7.2622 5.5301 5.5301 8.9942 9.8602 8.9942 10.7263 9.8602 8.1282 11.5923 8.1282 11.5923 7.2622 12.4583 12.4583 13.3244 6.3961 13.3244 14.1904 6.3961 14.1904 4.6641 4.6641 7.2622 3.7702 3.7702 2.8641 7.2622 2.8641 8.1282 8.1282 8.9942 2.0038 2.0038 8.9942 9.8602 9.8602 8.4573 10.2588 9.4617 8.3836 8.7822 11.3369 10.9383 9.4617 10.2588 7.5176 7.9162 12.2029 11.8044 8.7388 8.3402 10.9817 11.3803 6.6516 7.0501 7.7991 11.9214 13.3244 13.3244 14.7273 14.7273 7.7991 3.7773 3.7773 6.7252 7.5913 8.9942 1.3839 2.0062 2.6238 2.6238 2.0062 1.3839 8.9942 10.3972 10.3972 1.2259 3.2742 -2.75 1.25 1.25 3.25 -1.75 -1.25 -2.75 -1.75 -3.25 -1.25 -3.25 -0.25 -4.25 0.25 -4.75 -5.75 -4.25 1.75 -6.25 -4.75 2.75 -5.75 1.75 2.75 3.25 1.2153 3.2847 1.7292 4.25 2.7708 4.75 5.75 4.25 0.2259 4.2741 6.25 4.75 5.75 -2.06 -0.7751 -0.7751 -2.6423 -3.3326 -1.8577 -1.1674 -3.725 -3.725 -1.1423 -1.8326 -3.3577 -2.6674 -0.3577 0.3326 -4.1423 -4.8326 0.3577 -0.3326 1.56 -6.06 -3.63 -6.87 -4.44 -6.06 2.94 0.5954 3.9046 4.56 6.06 3.63 0.2235 -0.3941 0.2282 4.2718 4.8941 4.2765 6.87 4.44 6.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 5 5 6 6 17 17 18 19 20 21 22 25 25 26 27 28 29 30 33 33 34 35 38 39 20 25 23 26 18 19 21 22 23 24 24 26 28 29 31 30 32 32 34 35 38 39 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 730 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371F07FB0000000000000000000000000000000000000003C78C1020000000000B1F400001E00100000000D0CC19E0633F6B3C81400A0032662640082882D2132200998A03EFC988D66E2C4B99B94302A6ED01BCAE827B0D0830E00400002000040200080000400008040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-N-[3-[1-(2-phenylethyl)-4-piperidyl]propyl]-3-styryl-quinoxalin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-3-(2-phenylethenyl)-N-[3-[1-(2-phenylethyl)-4-piperidinyl]propyl]-2-quinoxalinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-3-(2-phenylethenyl)-<I>N</I>-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]quinoxalin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-3-(2-phenylethenyl)-N-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]quinoxalin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-3-(2-phenylethenyl)-N-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]quinoxalin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6,7-dimethoxy-3-styryl-quinoxalin-2-yl)-[3-(1-phenethyl-4-piperidyl)propyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H40N4O2/c1-39-32-24-30-31(25-33(32)40-2)37-34(29(36-30)16-15-26-10-5-3-6-11-26)35-20-9-14-28-18-22-38(23-19-28)21-17-27-12-7-4-8-13-27/h3-8,10-13,15-16,24-25,28H,9,14,17-23H2,1-2H3,(H,35,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WGMXNYVEIKTXSC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.31512653 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H40N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)N=C(C(=N2)NCCCC3CCN(CC3)CCC4=CC=CC=C4)C=CC5=CC=CC=C5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)N=C(C(=N2)NCCCC3CCN(CC3)CCC4=CC=CC=C4)C=CC5=CC=CC=C5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.31512653 40 0 0 0 1 0 1 0 1 -1