24980778 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 6 26 9 26 7 9 31 11 15 9 12 28 8 29 30 13 14 11 16 18 19 32 33 34 20 35 21 36 17 22 17 37 38 23 39 24 40 25 41 25 42 27 43 24 44 45 46 27 47 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 6 1 9 12 28 3 1 22 15 43 27 47 26 2 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 8.9962 10.7282 8.1301 11.5942 4.666 9.8622 12.4603 13.3263 10.7282 3.8 3.8 9.8622 14.1923 13.3263 5.5321 4.666 5.5321 2.9061 2.9061 15.0583 14.1923 6.3981 2 2 15.0583 8.1301 7.2641 9.3252 12.8588 12.0617 11.5942 9.2422 9.8622 10.4822 14.1923 12.7894 4.666 6.069 2.9132 2.9132 15.5953 14.1923 6.3981 1.4643 1.4643 15.5953 7.2641 0.2327 1.2327 -1.2673 -0.2673 -0.2673 -0.2673 0.2327 -0.2673 0.2327 1.2327 0.2327 -1.2673 0.2327 -1.2673 0.2327 1.7327 1.2327 1.7673 -0.302 -0.2673 -1.7673 -0.2673 1.2535 0.2119 -1.2673 -0.2673 0.2327 -0.5773 0.7076 0.7076 -0.8873 -1.2673 -1.8873 -1.2673 0.8527 -1.5773 2.3527 1.5427 2.3873 -0.922 0.0427 -2.3873 -0.8873 1.5656 -0.1002 -1.5773 0.8527 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 8 8 10 10 10 11 13 14 15 16 18 19 20 21 23 11 15 12 13 14 11 16 18 19 20 21 17 17 23 24 25 25 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 528 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C1CE19E0632C8F2C81400A80325F25C028280202102200898A17864D80A24E2C0B195873008609600D8E9871080800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(benzylamino)-1-methyl-2-oxo-ethyl] (E)-3-(2-quinolyl)prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(2-quinolinyl)-2-propenoic acid [1-oxo-1-[(phenylmethyl)amino]propan-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(benzylamino)-1-oxopropan-2-yl] (<I>E</I>)-3-quinolin-2-ylprop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(benzylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-oxidanylidene-1-[(phenylmethyl)amino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(2-quinolyl)acrylic acid [2-(benzylamino)-2-keto-1-methyl-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20N2O3/c1-16(22(26)23-15-17-7-3-2-4-8-17)27-21(25)14-13-19-12-11-18-9-5-6-10-20(18)24-19/h2-14,16H,15H2,1H3,(H,23,26)/b14-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PLLMOUHUZKKCPN-BUHFOSPRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.14739250 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NCC1=CC=CC=C1)OC(=O)C=CC2=NC3=CC=CC=C3C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NCC1=CC=CC=C1)OC(=O)/C=C/C2=NC3=CC=CC=C3C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.14739250 27 1 0 1 1 1 0 0 1 -1