40406442 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 18 18 19 19 21 21 22 22 23 23 24 25 25 26 12 20 7 8 11 9 10 12 17 20 40 14 25 9 27 28 10 29 30 31 32 33 34 14 35 36 13 15 16 18 17 19 20 37 21 23 38 22 39 24 41 24 42 26 43 44 26 45 46 2 2 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 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 41 42 43 44 45 46 3.8 6.3981 7.2641 5.5321 4.666 7.2641 7.2641 6.3981 6.3981 5.5321 8.1301 4.666 4.666 8.1301 3.8 5.5321 3.8 8.9962 2.9061 5.5321 2.9061 2 8.9962 2 7.2641 8.1301 7.4762 7.8747 6.7966 5.9996 5.9996 6.7966 5.32 4.9215 8.3422 8.7407 6.069 9.5331 2.9132 4.666 2.9132 1.4643 9.5331 1.4643 6.7272 8.1301 -0.19 -3.69 0.81 -0.19 -3.69 2.81 -0.19 1.31 -0.69 0.81 1.31 -0.69 -1.69 2.31 -2.19 -2.19 -3.19 2.81 -1.6553 -3.19 -3.7247 -2.1692 3.81 -3.2108 3.81 4.31 -0.7726 -0.0823 1.785 1.785 -1.165 -1.165 1.3926 0.7023 0.7274 1.4177 -1.88 2.5 -1.0354 -4.31 -4.3446 -1.8571 4.12 -3.5229 4.12 4.93 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 13 13 14 15 15 16 17 18 19 21 22 23 25 17 20 14 25 15 16 18 17 19 20 21 23 22 24 24 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 568 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C588100000000000081C000001E00100000000C08C19E043CC093C81000A8033577540082802031022008D8213864D80860F2C09591942008609600C8C9871C88808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(2-pyridylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[oxo-[4-(2-pyridinylmethyl)-1-piperazinyl]methyl]-1H-quinolin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1<I>H</I>-quinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]carbonyl-1H-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(2-pyridylmethyl)piperazine-1-carbonyl]carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N4O2/c25-19-13-17(16-6-1-2-7-18(16)22-19)20(26)24-11-9-23(10-12-24)14-15-5-3-4-8-21-15/h1-8,13H,9-12,14H2,(H,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GJJCDYXTSWLJHP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.15862589 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC2=CC=CC=N2)C(=O)C3=CC(=O)NC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC2=CC=CC=N2)C(=O)C3=CC(=O)NC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.15862589 26 0 0 0 0 0 0 0 1 -1