60446962 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 8 8 8 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 16 18 18 19 19 21 21 22 22 23 24 24 25 25 26 27 28 29 29 30 30 31 31 32 32 33 33 34 14 17 20 28 9 12 17 10 14 40 17 20 47 23 28 53 11 35 36 13 16 37 14 38 39 15 19 18 21 20 22 41 42 43 23 44 24 45 25 46 26 48 27 26 49 27 50 51 52 29 30 31 32 54 33 55 34 56 34 57 58 2 2 2 2 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 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 6 13 16 37 3 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 4.666 6.3981 4.666 10.7282 4.666 6.3981 5.5321 9.8622 4.666 6.3981 5.5321 3.8 7.2641 5.5321 3.8 5.5321 5.5321 8.1301 2.9061 4.666 7.2641 2.9061 8.9962 2 8.1301 2 8.9962 10.7282 11.5942 11.5942 12.4603 12.4603 13.3263 13.3263 4.0555 4.454 6.935 6.1426 5.7441 6.935 5.2221 4.9951 5.8421 8.1301 2.9132 6.7272 6.069 2.9132 1.4643 8.1301 1.4643 9.5331 9.8622 11.0573 12.4603 12.4603 13.8632 13.8632 -1.5 1.5 4.5 -4 1.5 -1.5 3 -2.5 0.5 -2.5 -0 2 -3 -1 3 -3 2 -2.5 1.4653 3.5 -4 3.5347 -3 1.9792 -4.5 3.0208 -4 -3 -2.5 -1.5 -3 -1 -2.5 -1.5 0.6077 -0.0826 -2.19 -0.1077 0.5826 -1.19 -2.4631 -3.31 -3.5369 -1.88 0.8454 -4.31 3.31 4.1546 1.6671 -5.12 3.3329 -4.31 -1.88 -1.19 -3.62 -0.38 -2.81 -1.19 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 10 12 12 13 13 15 15 18 19 21 22 23 24 25 29 29 30 31 32 33 12 17 17 20 16 15 19 18 21 20 22 23 24 25 26 27 26 27 30 31 32 33 34 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000000000000003C60C1000000000000B15000001E00100000000C28C1980433C083C000008802255250008200002502000888810864C888203AC0D591842188689722C8C9E71888808E00000040000200000000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[1-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]ethyl]phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[1-[[3-(2,4-dioxo-1-quinazolinyl)-1-oxopropyl]amino]ethyl]phenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[1-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]ethyl]phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[1-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]ethyl]phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[1-[3-[2,4-bis(oxidanylidene)quinazolin-1-yl]propanoylamino]ethyl]phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[1-[3-(2,4-diketoquinazolin-1-yl)propanoylamino]ethyl]phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H24N4O4/c1-17(19-10-7-11-20(16-19)28-24(32)18-8-3-2-4-9-18)27-23(31)14-15-30-22-13-6-5-12-21(22)25(33)29-26(30)34/h2-13,16-17H,14-15H2,1H3,(H,27,31)(H,28,32)(H,29,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZCZTTYLKPWNIFS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.17975526 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H24N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC(=CC=C1)NC(=O)C2=CC=CC=C2)NC(=O)CCN3C4=CC=CC=C4C(=O)NC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC(=CC=C1)NC(=O)C2=CC=CC=C2)NC(=O)CCN3C4=CC=CC=C4C(=O)NC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.17975526 34 1 0 1 0 0 0 0 1 -1