52856307 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 8 8 8 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 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 5 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 27 27 28 28 29 29 30 30 31 32 32 32 33 33 33 13 7 15 24 32 26 33 8 9 11 34 13 16 48 20 12 13 35 10 36 37 14 38 39 40 41 42 43 44 45 15 46 47 18 17 49 50 19 51 52 20 53 21 22 23 24 54 25 55 27 28 26 26 56 29 57 30 58 31 59 31 60 61 62 63 64 65 66 67 2 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 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 8 5 12 13 35 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 6.3301 9.8988 4.5981 2.866 8.0622 7.1962 10.8769 8.0622 8.0622 8.9282 9.0622 8.9282 7.1962 8.9282 9.7942 6.3301 6.3301 10.7078 5.4641 11.3769 5.4641 4.5981 12.3714 4.5981 3.732 3.732 12.9592 12.7782 13.9537 13.7727 14.3605 5.4641 2 7.4422 7.5252 7.4516 7.8501 9.5388 9.1403 9.0622 9.6822 9.0622 9.2382 9.4651 8.6182 8.3176 8.7162 7.7331 5.7196 6.1181 6.9407 6.5422 10.8367 6.001 4.5981 3.1951 12.707 12.4137 14.3182 14.0249 14.9771 5.7741 6.001 5.1541 1.69 1.4631 2.31 -0.6488 -5.6433 5.3512 4.3512 -1.6488 0.8512 -5.8512 -0.6488 -2.6488 -3.1488 -1.6488 -0.1488 -0.1488 -4.1488 -4.6488 1.3512 2.3512 -4.242 2.8512 -4.9852 3.8512 2.3512 -4.8807 4.3512 2.8512 3.8512 -5.6897 -3.9671 -5.5851 -3.8626 -4.6716 5.8512 3.8512 -1.6488 -0.9588 -2.5411 -3.2314 -3.2564 -2.5662 -2.2688 -1.6488 -1.0288 -0.6857 0.1612 0.3882 -4.0411 -4.7314 1.1612 1.4589 0.7686 2.2436 2.9338 -3.6356 4.1612 1.7312 2.5412 -6.2561 -3.4655 -6.0867 -3.2962 -4.6068 5.3143 6.1612 6.3882 4.3882 3.5412 3.3143 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 8 15 18 19 19 21 22 23 23 24 25 27 28 29 30 7 15 20 5 18 20 21 22 24 25 27 28 26 26 29 30 31 31 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 572 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 2 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 00000371F07B380000000000000000000000000000016000000030600000000000000001D000001E00140000000C2CC19E06328693D00400A903A57252008208002422002898A1BEECDA0D66BA84B1BB9431A266D6198AE947BCD8F28E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-methyl-2-oxo-ethyl]-methyl-[3-(3-phenylisoxazol-5-yl)propyl]ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-methyl-[3-(3-phenyl-5-isoxazolyl)propyl]ammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]azanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]azanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxidanylidene-propan-2-yl]-methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-2-(homoveratrylamino)-2-keto-1-methyl-ethyl]-methyl-[3-(3-phenylisoxazol-5-yl)propyl]ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H33N3O4/c1-19(26(30)27-15-14-20-12-13-24(31-3)25(17-20)32-4)29(2)16-8-11-22-18-23(28-33-22)21-9-6-5-7-10-21/h5-7,9-10,12-13,17-19H,8,11,14-16H2,1-4H3,(H,27,30)/p+1/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RBYSBIVZMKUKTB-IBGZPJMESA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.25493157 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H34N3O4+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NCCC1=CC(=C(C=C1)OC)OC)[NH+](C)CCCC2=CC(=NO2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)NCCC1=CC(=C(C=C1)OC)OC)[NH+](C)CCCC2=CC(=NO2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.25493157 33 1 1 0 0 0 0 0 1 -1