60216092 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 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 24 24 26 26 27 27 29 29 30 30 31 16 25 28 14 16 46 20 24 25 25 28 57 8 9 10 32 11 33 34 12 35 36 14 37 38 13 39 40 13 41 42 43 44 15 45 17 18 19 21 47 22 48 20 49 50 51 52 23 53 23 54 55 26 27 28 29 30 56 31 58 31 59 60 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 14 4 10 15 45 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 59 60 4.666 6.3981 4.666 6.3981 4.666 5.5321 5.5321 4.666 6.3981 5.5321 4.666 6.3981 5.5321 6.3981 7.2641 5.5321 8.1301 7.2641 5.5321 4.666 8.9962 8.1301 8.9962 3.8 5.5321 3.8 2.9061 4.666 2.9061 2 2 6.069 4.454 4.0555 7.0087 6.6101 5.32 4.9215 4.0555 4.454 6.6101 7.0087 5.1335 5.9306 6.935 6.935 8.1301 6.7272 6.1426 5.7441 4.0555 4.454 9.5331 8.1301 9.5331 2.9132 6.069 2.9132 1.4643 1.4643 -0.75 2.25 5.25 -0.75 2.25 3.75 -3.25 -3.75 -3.75 -2.25 -4.75 -4.75 -5.25 -1.75 -2.25 -0.25 -1.75 -3.25 0.75 1.25 -2.25 -3.75 -3.25 2.75 2.75 3.75 2.2153 4.25 4.2847 2.7292 3.7708 -2.94 -3.1674 -3.8577 -3.8577 -3.1674 -1.6674 -2.3577 -4.6423 -5.3326 -5.3326 -4.6423 -5.725 -5.725 -1.44 -0.44 -1.13 -3.56 0.6423 1.3326 1.3577 0.6674 -1.94 -4.37 -3.56 1.5954 4.06 4.9046 2.4171 4.0829 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 14 15 15 17 18 21 22 24 24 26 26 27 29 30 24 25 25 28 10 17 18 21 22 23 23 26 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 640 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 2 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 00000371E07B30000000000000000000000000000000000000003C60C1000000000000B14000001E00100000000D28C1980431C083C000008802255250008200002502000888810864C888203AC0D591842188689722C8C9E71888C08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-cyclohexyl-1-phenyl-ethyl)-3-(2,4-dioxoquinazolin-1-yl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-cyclohexyl-1-phenylethyl)-3-(2,4-dioxo-1-quinazolinyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-cyclohexyl-1-phenylethyl)-3-(2,4-dioxoquinazolin-1-yl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-cyclohexyl-1-phenylethyl)-3-(2,4-dioxoquinazolin-1-yl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2,4-bis(oxidanylidene)quinazolin-1-yl]-N-(2-cyclohexyl-1-phenyl-ethyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-cyclohexyl-1-phenyl-ethyl)-3-(2,4-diketoquinazolin-1-yl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H29N3O3/c29-23(15-16-28-22-14-8-7-13-20(22)24(30)27-25(28)31)26-21(19-11-5-2-6-12-19)17-18-9-3-1-4-10-18/h2,5-8,11-14,18,21H,1,3-4,9-10,15-17H2,(H,26,29)(H,27,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HIFKLRQTGXJQGN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.22089180 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H29N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)CC(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 C1CCC(CC1)CC(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 78.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.22089180 31 1 0 1 0 0 0 0 1 -1