24810746 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 50 51 52 53 54 55 56 57 58 59 60 61 62 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 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 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 17 6 7 8 11 12 14 13 17 19 13 18 9 10 13 11 31 32 12 33 34 15 35 36 16 37 38 39 40 41 42 20 43 44 45 46 47 48 49 50 21 21 22 23 24 51 52 53 25 26 54 28 55 29 56 27 57 27 58 59 30 60 30 61 62 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 4.666 7.2641 8.9962 5.5321 4.666 6.3981 8.1301 7.2641 5.8981 6.8981 8.9962 8.1301 5.5321 9.8622 6.3981 7.8981 4.666 3.8 6.3981 9.8622 3.8 2.9061 6.3981 7.2641 2.9061 2 2 7.2641 8.1301 8.1301 7.7316 8.5287 7.0521 6.6535 5.4231 5.4231 6.3155 7.0058 9.2082 9.6067 8.5287 7.7316 10.0742 10.4728 6.935 6.7081 5.8612 7.8981 8.5181 7.8981 10.4822 9.8622 9.2422 2.9132 5.8612 7.2641 2.9132 1.4643 1.4643 7.2641 8.6671 8.6671 -2.75 0.75 1.75 -1.25 0.25 0.25 0.25 1.75 1.116 -0.616 0.75 2.25 -0.25 2.25 1.982 -0.616 -1.75 -0.25 -1.75 3.25 -1.25 0.2847 -2.75 -1.25 -1.7847 -0.2292 -1.2708 -3.25 -1.75 -2.75 -0.2249 -0.2249 2.3326 1.6423 1.5146 0.7175 -0.8281 -1.2266 0.1674 0.8577 2.725 2.725 1.6674 2.3577 1.672 2.519 2.292 -1.236 -0.616 0.004 3.25 3.87 3.25 0.9046 -3.06 -0.63 -2.4046 0.0829 -1.5829 -3.87 -1.44 -3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 17 18 18 19 19 21 22 23 24 25 26 28 29 13 17 13 18 21 21 22 23 24 25 26 28 29 27 27 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 615 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BA0000000000000000000000000000000000000003C6081000000000000814000001E00000000000C88C1980433C083000000A802277274008200012502000988012864C808603AC0DD91942188608400C8C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-ethyl-1-(4-ethylpiperazin-1-yl)propyl]-3-phenyl-quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-(4-ethyl-1-piperazinyl)pentan-3-yl]-3-phenyl-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-3-phenylquinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-3-phenylquinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-3-phenyl-quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-ethyl-1-(4-ethylpiperazino)propyl]-3-phenyl-quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H32N4O/c1-4-25(5-2,28-18-16-27(6-3)17-19-28)24-26-22-15-11-10-14-21(22)23(30)29(24)20-12-8-7-9-13-20/h7-15H,4-6,16-19H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UTIXGKYUTPJBIT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.25761166 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H32N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CC)(C1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3)N4CCN(CC4)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CC)(C1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3)N4CCN(CC4)CC 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 2021.10.14 404.25761166 30 0 0 0 0 0 0 0 1 -1