56695224 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 17 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 31 31 31 32 32 32 30 9 48 28 31 29 32 15 16 18 17 18 17 21 10 11 17 33 13 14 19 12 34 35 12 36 37 38 39 15 40 41 16 42 43 44 45 46 47 20 22 23 21 24 25 26 49 27 50 28 51 29 52 30 53 30 54 29 55 56 57 58 59 60 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 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 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 8.3981 5.8981 2.868 2.868 6.3981 7.2641 6.3981 8.1301 6.3981 9.096 8.3889 9.3549 7.2641 5.532 7.2641 5.532 7.2641 6.3981 6.8981 5.532 5.532 6.3981 7.8981 4.6381 4.6381 6.8981 8.3981 3.732 3.732 7.8981 2 2.8718 8.211 8.9356 9.6949 8.5494 7.7901 9.9537 9.5153 7.4762 7.8747 4.9215 5.32 7.8747 7.4762 5.32 4.9215 5.2781 5.7781 8.2081 4.6453 4.6453 6.5881 9.0181 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 -4.7441 -2.146 1.6958 3.7441 0.72 2.22 3.72 3.72 -1.28 3.4612 4.6859 4.4271 -0.78 -0.78 0.22 0.22 3.22 1.72 -2.146 2.22 3.22 -3.0121 -2.146 1.6853 3.7546 -3.8781 -3.0121 2.1992 3.2408 -3.8781 2.1925 4.7441 3.1053 2.8623 3.3007 5.2848 4.8464 4.2666 5.026 -1.3626 -0.6724 -0.6724 -1.3626 0.1123 0.8026 0.8026 0.1123 -2.146 -3.0121 -1.6091 1.0654 4.3746 -4.415 -3.0121 2.7306 2.5004 1.6544 4.7417 5.3641 4.7465 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 18 19 19 20 20 21 22 23 24 25 26 27 28 17 18 17 21 20 22 23 21 24 25 26 27 28 29 30 30 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 620 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000400000000000000000000006000000000003C7881000000000000B1F400001E02000800000D4EC19F2633F6F7081600A003266264008288292127A00998203EEE988D2EA2C5FBDB84742A6EC01BCAF827B0D0F30EA4400102000240004880020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-1-(2-cyclobutyl-6,7-dimethoxy-quinazolin-4-yl)piperidin-4-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-1-(2-cyclobutyl-6,7-dimethoxy-4-quinazolinyl)-4-piperidinol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-1-(2-cyclobutyl-6,7-dimethoxyquinazolin-4-yl)piperidin-4-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-1-(2-cyclobutyl-6,7-dimethoxyquinazolin-4-yl)piperidin-4-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-1-(2-cyclobutyl-6,7-dimethoxy-quinazolin-4-yl)piperidin-4-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-1-(2-cyclobutyl-6,7-dimethoxy-quinazolin-4-yl)piperidin-4-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H28ClN3O3/c1-31-21-14-19-20(15-22(21)32-2)27-23(16-4-3-5-16)28-24(19)29-12-10-25(30,11-13-29)17-6-8-18(26)9-7-17/h6-9,14-16,30H,3-5,10-13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GWOJZLDULBMNHQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.1819195 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H28ClN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)C3CCC3)N4CCC(CC4)(C5=CC=C(C=C5)Cl)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)C3CCC3)N4CCC(CC4)(C5=CC=C(C=C5)Cl)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.1819195 32 0 0 0 0 0 0 0 1 -1