52914819 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 17 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 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 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 26 26 27 27 28 28 29 30 30 30 31 31 31 25 23 30 24 31 13 14 15 16 17 20 12 15 12 19 9 10 12 32 11 33 34 11 35 36 37 38 16 39 40 17 41 42 18 43 44 45 46 19 21 22 25 26 23 47 24 48 24 27 28 49 29 50 29 51 52 53 54 55 56 57 58 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 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 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 4.666 2.868 2.868 6.3981 6.3981 7.2641 6.3981 8.1301 9.096 8.3889 9.3549 7.2641 7.2641 5.532 6.3981 7.2641 5.532 5.532 5.532 6.3981 4.6381 4.6381 3.732 3.732 5.532 7.2641 5.532 7.2641 6.3981 2 2.8718 8.211 8.9356 9.6949 8.5494 7.7901 9.9537 9.5153 7.8747 7.4762 5.32 4.9215 7.4762 7.8747 4.9215 5.32 4.6453 4.6453 7.801 4.9951 7.801 6.3981 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 -2.5121 1.4638 3.5121 0.4879 -1.5121 1.9879 3.4879 3.4879 3.2291 4.4538 4.195 2.9879 -0.0121 -0.0121 1.4879 -1.0121 -1.0121 1.9879 2.9879 -2.5121 1.4533 3.5226 1.9671 3.0087 -3.0121 -3.0121 -4.0121 -4.0121 -4.5121 1.9604 4.5121 2.8732 2.6302 3.0686 5.0527 4.6143 4.0346 4.7939 -0.1197 0.5705 0.5705 -0.1197 -1.5947 -0.9044 -0.9044 -1.5947 0.8333 4.1426 -2.7021 -4.3221 -4.3221 -5.1321 2.4986 2.2684 1.4223 4.5097 5.1321 4.5145 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 15 18 18 19 20 20 21 22 23 25 26 27 28 12 15 12 19 18 19 21 22 25 26 23 24 24 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 586 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000400000000000000000000006000000000003C7881000000000000B1F400001E02000000000D0EC19F2633F6F7081400A003266264008288292127A00998203EEE988D6EA2C5FBDBD4342A6EC01BCAE827B0D0130E20400102000240104080020400048020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(2-chlorophenyl)piperazin-1-yl]-2-cyclobutyl-6,7-dimethoxy-quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(2-chlorophenyl)-1-piperazinyl]-2-cyclobutyl-6,7-dimethoxyquinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(2-chlorophenyl)piperazin-1-yl]-2-cyclobutyl-6,7-dimethoxyquinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(2-chlorophenyl)piperazin-1-yl]-2-cyclobutyl-6,7-dimethoxyquinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(2-chlorophenyl)piperazin-1-yl]-2-cyclobutyl-6,7-dimethoxy-quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(2-chlorophenyl)piperazino]-2-cyclobutyl-6,7-dimethoxy-quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H27ClN4O2/c1-30-21-14-17-19(15-22(21)31-2)26-23(16-6-5-7-16)27-24(17)29-12-10-28(11-13-29)20-9-4-3-8-18(20)25/h3-4,8-9,14-16H,5-7,10-13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GCVVIGBCICNSIY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.1822538 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H27ClN4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)C3CCC3)N4CCN(CC4)C5=CC=CC=C5Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)C3CCC3)N4CCN(CC4)C5=CC=CC=C5Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.1822538 31 0 0 0 0 0 0 0 1 -1