50951902 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 8 7 7 7 7 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 2 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 21 21 22 22 23 4 11 7 9 16 11 13 13 17 20 8 14 15 24 10 25 26 11 27 28 13 29 30 12 18 17 19 31 32 33 34 35 36 37 38 39 21 20 40 22 41 42 23 43 23 44 45 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 7.9808 5.5321 6.5026 7.3116 4.666 8.882 4.666 7.8875 5.5321 4.666 7.4808 3.8 6.3981 9.2888 9.4698 6.3981 3.8 5.5321 2.9061 5.5321 2.9061 2 2 9.4986 4.454 4.0555 7.9308 7.2859 5.32 4.9215 9.8552 9.5409 8.7224 8.9682 9.8342 9.9714 6.0881 6.935 6.7081 6.069 2.9132 6.069 2.9132 1.4643 1.4643 1.2867 -0.5497 1.9448 0.5436 -4.0497 3.1708 -1.0497 3.0663 0.4503 -2.0497 2.1527 -2.5497 0.9503 4.0844 2.3618 -1.0497 -3.5497 -2.5497 -2.015 -3.5497 -4.0844 -2.5289 -3.5705 3.2356 -0.4671 -1.1574 3.6848 3.2163 1.0329 0.3426 3.8322 4.6508 4.3365 1.9974 1.8602 2.7262 -1.5866 -1.3597 -0.5128 -2.2397 -1.3951 -3.8597 -4.7043 -2.2168 -3.8826 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 5 5 10 10 12 12 17 18 19 21 22 4 11 11 13 13 17 20 12 18 17 19 21 20 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 365 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001600000003C4000000000000000B1FC00001E00040000000D08C19F043FD0F7181000A903377776008280293102A029D8213864988868F2C09991942008648502C8C8071080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-quinolyl)methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-quinolinyl)methanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-methyl-<I>N</I>-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-quinolin-4-ylmethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-quinolin-4-ylmethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-quinolin-4-yl-methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-isobutyl-1,2,4-oxadiazol-3-yl)methyl-methyl-(4-quinolylmethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H22N4O/c1-13(2)10-18-20-17(21-23-18)12-22(3)11-14-8-9-19-16-7-5-4-6-15(14)16/h4-9,13H,10-12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VVGRYQZVTWHTED-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.17936134 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H22N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=NC(=NO1)CN(C)CC2=CC=NC3=CC=CC=C23 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=NC(=NO1)CN(C)CC2=CC=NC3=CC=CC=C23 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.17936134 23 0 0 0 0 0 0 0 1 -1