68318936 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 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 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 10 11 11 12 12 13 13 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 26 27 27 27 14 15 16 13 15 16 14 19 40 15 18 20 8 9 13 28 11 29 30 12 31 32 11 12 14 33 34 35 36 37 38 39 17 18 22 23 21 41 42 24 43 44 27 45 46 25 47 26 48 49 50 51 26 52 53 54 55 56 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 9.8622 6.3981 4.666 5.5321 10.7282 4.666 7.2641 7.2641 8.1301 8.9962 8.1301 8.9962 6.3981 9.8622 5.5321 4.666 3.8 3.8 11.5942 4.666 12.4603 2.9061 2.9061 5.5321 2 2 13.3263 6.7272 6.6535 7.0521 8.5287 7.7316 9.5331 7.7316 8.5287 9.6067 9.2082 6.7966 5.9996 10.7282 11.1957 11.9928 4.0555 4.454 12.8588 12.0617 2.9132 2.9132 5.2221 6.069 5.8421 1.4643 1.4643 13.0163 13.8632 13.6363 -1.75 -0.75 2.25 0.75 -0.25 -0.75 0.75 -0.25 1.25 -0.25 -0.75 0.75 1.25 -0.75 -0.25 1.25 0.75 -0.25 -0.75 -1.75 -0.25 1.2847 -0.7847 -2.25 0.7708 -0.2708 -0.75 0.44 -0.1423 -0.8326 1.725 1.725 0.06 -1.225 -1.225 0.6423 1.3326 1.725 1.725 0.37 -1.225 -1.225 -1.6423 -2.3326 0.2249 0.2249 1.9046 -1.4046 -2.7869 -2.56 -1.7131 1.0829 -0.5829 -1.2869 -1.06 -0.2131 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 16 17 17 18 22 23 25 15 16 15 18 17 18 22 23 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 557 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000000000000003C6080000000000000B10000001E00100000000D08C1980433C083C000008802255250008200002502000888810864C888203AC0D591842188689722C8C9E71888008E00000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1-ethyl-2,4-dioxo-quinazolin-3-yl)methyl]-N-propyl-cyclohexanecarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1-ethyl-2,4-dioxo-3-quinazolinyl)methyl]-N-propyl-1-cyclohexanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1-ethyl-2,4-dioxoquinazolin-3-yl)methyl]-<I>N</I>-propylcyclohexane-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1-ethyl-2,4-dioxoquinazolin-3-yl)methyl]-N-propylcyclohexane-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[1-ethyl-2,4-bis(oxidanylidene)quinazolin-3-yl]methyl]-N-propyl-cyclohexane-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1-ethyl-2,4-diketo-quinazolin-3-yl)methyl]-N-propyl-cyclohexanecarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H29N3O3/c1-3-13-22-19(25)16-11-9-15(10-12-16)14-24-20(26)17-7-5-6-8-18(17)23(4-2)21(24)27/h5-8,15-16H,3-4,9-14H2,1-2H3,(H,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WQBKWYWEDMDDIK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.22089180 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H29N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(=O)C1CCC(CC1)CN2C(=O)C3=CC=CC=C3N(C2=O)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(=O)C1CCC(CC1)CN2C(=O)C3=CC=CC=C3N(C2=O)CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.22089180 27 0 0 0 0 0 0 0 1 -1