51042915 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 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 6 1 1 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 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 11 17 7 8 11 9 10 12 13 16 17 16 19 9 28 29 10 30 31 32 33 34 35 13 14 15 36 37 20 38 21 39 23 18 19 24 25 22 40 22 41 45 42 43 44 26 46 27 47 27 48 49 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 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 46 47 48 49 7.2641 4.666 8.1301 9.8622 5.5321 4.666 8.1301 8.9962 8.9962 9.8622 7.2641 10.7282 6.3981 10.7282 11.5942 5.5321 4.666 3.8 3.8 11.5942 12.4603 12.4603 6.3981 2.9061 2.9061 2 2 7.5196 7.9181 9.3947 8.5976 8.5976 9.3947 10.4728 10.0742 5.9996 6.7966 10.1913 11.5942 11.5942 12.9972 6.7081 6.935 6.0881 12.9972 2.9132 2.9132 1.4643 1.4643 1.9827 -0.5173 0.4827 -0.5173 0.9827 2.4827 -0.5173 0.9827 -1.0173 0.4827 0.9827 -1.0173 0.4827 -2.0173 -0.5173 1.9827 0.4827 0.9827 1.9827 -2.5173 -1.0173 -2.0173 2.4827 0.448 2.5173 0.9619 2.0035 -0.4097 -1.0999 1.4576 1.4576 -1.4923 -1.4923 0.375 1.0653 0.0077 0.0077 -2.3273 0.1027 -3.1373 -0.7073 1.9457 2.7927 3.0196 -2.3273 -0.172 3.1373 0.6498 2.3156 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 12 12 14 15 17 18 18 19 20 21 24 25 26 16 17 16 19 14 15 20 21 18 19 24 25 22 22 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 591 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000000000000003C6081000000000000814000001E00000000000C08C1980433C083000000A802277274008200012502000988019864C808603AC0DDB1942188608600C8C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]quinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]quinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-[2-oxidanylidene-2-(4-phenylpiperazin-1-yl)ethyl]quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-keto-2-(4-phenylpiperazino)ethyl]-2-methyl-quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H22N4O2/c1-16-22-19-10-6-5-9-18(19)21(27)25(16)15-20(26)24-13-11-23(12-14-24)17-7-3-2-4-8-17/h2-10H,11-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GWZHXOWCYSEOJG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.17427596 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H22N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=CC=CC=C2C(=O)N1CC(=O)N3CCN(CC3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=CC=CC=C2C(=O)N1CC(=O)N3CCN(CC3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.17427596 27 0 0 0 0 0 0 0 1 -1