24988800 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 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 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 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 20 21 21 22 22 22 23 24 24 25 25 25 26 26 27 27 28 20 6 7 10 8 9 11 14 15 20 15 23 8 29 30 9 31 32 33 34 35 36 12 13 37 38 39 16 40 17 41 16 17 18 42 43 19 44 45 22 46 47 21 23 24 25 48 49 26 27 50 51 52 53 28 54 28 55 56 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 50 51 52 53 54 55 56 4.666 8.9962 10.7282 5.5321 4.666 9.8622 8.9962 10.7282 9.8622 8.1301 11.5942 7.2641 8.1301 6.3981 5.5321 6.3981 7.2641 6.3981 6.3981 4.666 3.8 7.2641 3.8 2.9061 7.2641 2.9061 2 2 10.2607 9.4637 8.3856 8.7841 11.3388 10.9403 9.4637 10.2607 11.2842 12.1312 11.9042 7.2641 8.6671 5.8612 7.2641 6.6101 7.0087 6.186 5.7875 7.4762 7.8747 2.9132 7.8841 7.2641 6.6441 2.9132 1.4643 1.4643 -1.75 -2.25 -3.25 -0.25 1.25 -1.75 -3.25 -2.25 -3.75 -1.75 -3.75 -2.25 -0.75 -0.75 0.75 -1.75 -0.25 1.25 2.25 -0.75 -0.25 2.75 0.75 -0.7847 3.75 1.2847 -0.2708 0.7708 -1.275 -1.275 -3.1423 -3.8326 -2.3577 -1.6674 -4.225 -4.225 -4.2869 -4.06 -3.2131 -2.87 -0.44 -2.06 0.37 0.6674 1.3577 2.8326 2.1423 2.1674 2.8577 -1.4046 3.75 4.37 3.75 1.9046 -0.5829 1.0829 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 10 10 12 13 14 14 20 21 21 23 24 26 27 15 20 15 23 12 13 16 17 16 17 21 23 24 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 561 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000000000000003C6081000000000000814000001E00000000000C08C1980433C083000000A802277274008200012502000988013864C808603AC0DD91942188608400C8C9C71888008E00008000000200000001000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-3-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-3-[4-(4-methyl-1-piperazinyl)phenyl]-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-3-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-3-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-3-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-3-[4-(4-methylpiperazino)phenyl]quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H28N4O/c1-3-4-9-22-24-21-8-6-5-7-20(21)23(28)27(22)19-12-10-18(11-13-19)26-16-14-25(2)15-17-26/h5-8,10-13H,3-4,9,14-17H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IBALELDZMUXPCX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.22631153 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H28N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)N4CCN(CC4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)N4CCN(CC4)C 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 2021.10.14 376.22631153 28 0 0 0 0 0 0 0 1 -1