50938263 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 8 8 8 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 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 15 15 16 16 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 30 30 31 31 32 32 32 33 34 35 35 35 15 16 14 17 19 10 13 14 8 9 19 11 14 17 15 36 37 16 38 39 12 22 18 40 41 17 25 21 42 43 44 45 46 47 23 24 20 26 27 30 31 28 48 26 49 27 50 29 51 52 53 29 54 55 33 56 34 57 33 34 35 58 59 60 61 62 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 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 8.9962 6.3981 4.666 5.5321 4.666 7.2641 5.5321 7.2641 8.1301 3.8 6.3981 3.8 4.666 5.5321 8.1301 8.9962 4.666 6.3981 6.3981 6.3981 5.5321 2.9061 7.2641 5.5321 2.9061 7.2641 5.5321 2 2 5.5321 6.3981 7.2641 6.3981 7.2641 8.1301 7.0521 6.6535 7.7316 8.5287 6.6101 7.0087 4.0555 4.454 8.5287 7.7316 9.2082 9.6067 2.9132 7.801 4.9951 2.9132 7.801 4.9951 1.4643 1.4643 4.9951 6.3981 6.3981 7.801 7.8201 8.6671 8.4401 5 -2.5 0.5 4 -2.5 4 -1 5 3.5 -2 -0.5 -1 -3.5 -2 5.5 4 -0.5 0.5 3.5 2.5 -4 -2.5347 1 1 -0.4653 2 2 -2.0208 -0.9792 -5 -3.5 -5 -5.5 -4 -5.5 5.5826 4.8923 3.025 3.025 -1.0826 -0.3923 -3.3923 -4.0826 5.975 5.975 3.4174 4.1077 -3.1546 0.69 0.69 0.1546 2.31 2.31 -2.3329 -0.6671 -5.31 -2.88 -6.12 -3.69 -6.0369 -5.81 -4.9631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 10 10 12 12 18 18 20 20 21 21 22 23 24 25 28 30 31 32 32 10 14 14 17 12 22 17 25 23 24 26 27 30 31 28 26 27 29 29 33 34 33 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 766 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000000000000003C78C1020000000000B15000001E00000000000C08E1980633C0830004008802255250008200002502000888010864C88A203AC0D591872188688722D8C9E71888008E40000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-1-(p-tolylmethyl)quinazoline-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4-methylphenyl)methyl]-3-[[4-[4-morpholinyl(oxo)methyl]phenyl]methyl]quinazoline-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]quinazoline-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]quinazoline-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4-methylphenyl)methyl]-3-[(4-morpholin-4-ylcarbonylphenyl)methyl]quinazoline-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-methylbenzyl)-3-[4-(morpholine-4-carbonyl)benzyl]quinazoline-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H27N3O4/c1-20-6-8-21(9-7-20)18-30-25-5-3-2-4-24(25)27(33)31(28(30)34)19-22-10-12-23(13-11-22)26(32)29-14-16-35-17-15-29/h2-13H,14-19H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UUQDNETYPJRRMJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.20015635 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H27N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)N5CCOCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)N5CCOCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.20015635 35 0 0 0 0 0 0 0 1 -1