63762 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 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 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 10 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 13 6 7 10 8 9 12 11 13 16 11 14 8 26 27 9 28 29 30 31 32 33 11 34 35 36 37 38 15 15 18 17 19 20 21 39 22 40 23 41 24 42 22 43 44 25 45 25 46 47 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 2 2 2 1 1 1 1 1 1 1 2 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 4.666 6.3981 6.3981 5.5321 4.666 7.2641 5.5321 7.2641 5.5321 6.3981 5.5321 6.3981 4.666 3.8 3.8 6.3981 2.9061 2.9061 7.2641 6.3981 2 2 8.1301 7.2641 8.1301 7.4762 7.8747 4.9215 5.32 7.8747 7.4762 5.32 4.9215 6.6101 7.0087 7.0181 6.3981 5.7781 2.9132 2.9132 7.2641 5.8612 1.4643 1.4643 8.6671 7.2641 8.6671 -3.25 0.75 2.75 -1.75 -0.25 1.25 1.25 2.25 2.25 -0.25 -0.75 3.75 -2.25 -0.75 -1.75 -2.25 -2.2847 -0.2153 -1.75 -3.25 -1.7708 -0.7292 -2.25 -3.75 -3.25 0.6674 1.3577 1.3577 0.6674 2.1423 2.8326 2.8326 2.1423 -0.8326 -0.1423 3.75 4.37 3.75 -2.9046 0.4046 -1.13 -3.56 -2.0829 -0.4171 -1.94 -4.37 -3.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 13 14 14 15 16 16 17 18 19 20 21 23 24 11 13 11 14 15 15 18 17 19 20 21 22 23 24 22 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 506 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 00000371E07BA0000000000000000000000000000000000000003C6081000000000000814000001E00000000000C08C1980433C083000000A802277274008200012502000988011864C808603AC0DD91942188608400C8C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-methyl-1-piperazinyl)methyl]-3-phenyl-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-methylpiperazin-1-yl)methyl]-3-phenylquinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-methylpiperazin-1-yl)methyl]-3-phenylquinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-methylpiperazino)methyl]-3-phenyl-quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22N4O/c1-22-11-13-23(14-12-22)15-19-21-18-10-6-5-9-17(18)20(25)24(19)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DMSSAJKIESDCEB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.17936134 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H22N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CC2=NC3=CC=CC=C3C(=O)N2C4=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 2021.10.14 334.17936134 25 0 0 0 0 0 0 0 1 -1