71721515 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 8 8 7 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 2 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 23 12 23 12 7 11 5 6 7 24 6 25 26 27 28 8 9 12 10 13 11 14 15 16 17 18 29 19 30 20 31 21 32 19 33 34 22 35 22 36 37 38 39 40 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 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 7.2641 6.3981 4.666 6.3981 6.8981 7.3981 5.5321 5.5321 4.666 3.8 3.8 6.3981 4.666 2.9061 2.9061 5.5321 3.8 2 2 5.5321 3.8 4.666 8.1301 6.5586 6.4231 7.373 7.9807 7.5058 2.9132 2.9132 6.069 3.2631 1.4643 1.4643 6.069 3.2631 4.666 8.4401 8.6671 7.8201 -0.567 0.933 -2.067 -2.067 -2.933 -2.067 -1.567 -0.567 -0.067 -0.567 -1.567 -0.067 0.933 -0.0323 -2.1016 1.433 1.433 -0.5462 -1.5878 2.433 2.433 2.933 -0.067 -1.4681 -3.3315 -3.3315 -2.279 -1.4564 0.5876 -2.7216 1.123 1.123 -0.2341 -1.8999 2.743 2.743 3.553 -0.6039 0.243 0.4699 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 7 8 9 10 10 11 13 13 14 15 16 17 18 20 21 7 11 8 9 10 11 14 15 16 17 18 19 20 21 19 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 427 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000018000000000000003C6080000000000000B1F400001E00000000000D08819E0232C8F2081400A80324F24C00828020250220089821306CD80826FAC0B59984318866C001C8E94798D9E39E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-cyclopropyl-4-phenyl-quinoline-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyclopropyl-4-phenyl-3-quinolinecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-cyclopropyl-4-phenylquinoline-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-cyclopropyl-4-phenylquinoline-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-cyclopropyl-4-phenyl-quinoline-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyclopropyl-4-phenyl-quinoline-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H17NO2/c1-23-20(22)18-17(13-7-3-2-4-8-13)15-9-5-6-10-16(15)21-19(18)14-11-12-14/h2-10,14H,11-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FVGIMCZZDJUYFY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.125928785 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H17NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=C(C2=CC=CC=C2N=C1C3CC3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=C(C2=CC=CC=C2N=C1C3CC3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 39.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.125928785 23 0 0 0 0 0 0 0 1 1