12332646 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 8 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 24 12 5 6 9 10 11 12 10 14 7 25 26 8 27 28 8 29 30 31 32 10 33 34 15 16 13 14 17 18 19 20 21 35 22 36 23 37 24 38 39 40 41 24 42 23 43 44 45 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 4.666 6.3981 5.5321 4.666 7.2071 5.5891 6.8981 5.8981 6.3981 5.5321 6.3981 4.666 3.8 3.8 6.3981 7.2641 2.9061 2.9061 7.2641 5.5321 8.1301 2 2 8.1301 7.5171 7.7735 5.0227 5.2791 7.5045 6.8333 5.9629 5.2916 6.6101 7.0087 7.2641 2.9132 2.9132 7.2641 5.2221 4.9951 5.8421 8.6671 1.4643 1.4643 8.6671 -2.5194 1.4806 -1.0194 0.4806 2.0684 2.0684 3.0194 3.0194 0.4806 -0.0194 -1.5194 -1.5194 -1.0194 -0.0194 -2.5194 -1.0194 -1.5541 0.5152 -3.0194 -3.0194 -1.5194 -1.0402 0.0014 -2.5194 1.5314 2.3205 2.3205 1.5314 3.1483 3.636 3.636 3.1483 -0.102 0.5882 -0.3994 -2.174 1.1352 -3.6394 -2.4825 -3.3294 -3.5564 -1.2094 -1.3523 0.3135 -2.8294 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 11 11 12 13 13 14 15 16 17 18 19 21 22 10 12 10 14 15 16 13 14 17 18 19 21 22 23 24 24 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07B2000000000000000000000000000000160000000306080000000000000814000001E00000000000C08C1980433C083000000A802277274008200012502000988011864C808603AC0DD91942188608400C8C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(o-tolyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-methylphenyl)-2-(1-pyrrolidinylmethyl)-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-methylphenyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-methylphenyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-methylphenyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(o-tolyl)-2-(pyrrolidinomethyl)quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21N3O/c1-15-8-2-5-11-18(15)23-19(14-22-12-6-7-13-22)21-17-10-4-3-9-16(17)20(23)24/h2-5,8-11H,6-7,12-14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UUNHCAVEZZAJAK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.168462302 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)CN4CCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)CN4CCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 35.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.168462302 24 0 0 0 0 0 0 0 1 -1