71268306 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 17 8 8 8 8 7 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 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 1 1 1 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 20 20 21 21 22 22 23 23 24 24 25 25 25 26 27 28 29 29 30 30 31 31 31 32 32 33 35 35 36 36 37 37 38 38 40 40 40 41 41 41 39 11 19 19 33 40 34 41 14 15 18 18 24 18 26 19 25 54 26 64 65 12 13 16 14 42 43 15 44 45 46 47 48 49 17 50 51 20 21 22 52 23 53 28 55 28 56 27 29 30 31 57 27 32 58 33 59 35 36 60 61 62 34 63 34 37 66 38 67 39 68 39 69 70 71 72 73 74 75 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 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 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 25 9 30 31 57 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 15.9942 9.9942 9.9942 2 2 7.2622 5.5301 6.3961 11.4942 5.5301 8.9942 8.1282 8.9942 7.2622 8.1282 9.4942 8.9942 6.3961 10.4942 7.9942 9.4942 7.4942 8.9942 4.6641 11.9942 5.5301 4.6641 7.9942 3.7702 12.9942 11.4942 3.7702 2.8641 2.8641 13.4942 13.4942 14.4942 14.4942 14.9942 2.0038 2.0038 8.5267 7.7297 9.2063 9.6048 7.0501 6.6516 7.7297 8.5267 9.9692 9.9692 7.6842 10.1142 11.8042 6.8742 9.3042 12.3042 7.6842 3.7773 10.9573 11.1842 12.0312 3.7773 6.0671 4.9932 13.1842 13.1842 14.8042 14.8042 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 -1.3091 0.4229 -1.3091 -0.5529 -2.6012 -0.5771 -0.5771 -2.077 -0.4431 -3.577 0.4229 0.9229 -0.5771 0.4229 -1.077 1.289 2.155 -1.077 -0.4431 2.155 3.021 3.021 3.887 -1.077 -1.3091 -2.577 -2.077 3.887 -0.5424 -1.3091 -2.1751 -2.6117 -1.0562 -2.0979 -0.4431 -2.1751 -0.4431 -2.1751 -1.3091 0.4471 -3.6012 1.3979 1.3979 -1.1597 -0.4694 1.0056 0.3153 -1.552 -1.552 0.8904 1.6875 1.6181 3.021 0.0939 3.021 4.424 -0.7722 4.424 0.0776 -1.8651 -2.7121 -2.4851 -3.2317 -3.887 -3.887 0.0939 -2.7121 0.0939 -2.7121 0.4447 1.0671 0.4495 -3.6036 -4.2212 -3.5988 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 17 17 20 21 22 23 24 24 25 26 27 29 30 30 32 33 35 36 37 38 18 24 18 26 20 21 22 23 28 28 27 29 31 27 32 33 35 36 34 34 37 38 39 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 831 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000400000000000000000000000000000000003C78C1020000000000B1F400001E02100000000C6EC19E2633FEF7C81400A80326627C008288292127A00998A03EEE998D2EA2C5FBDB8C342A6ED61BCAE827B0D0F30E24400102000240004880020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-benzyl-4-piperidyl] N-[1-(4-chlorophenyl)ethyl]carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(4-chlorophenyl)ethyl]carbamic acid [1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(phenylmethyl)-4-piperidinyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidin-4-yl] <I>N</I>-[1-(4-chlorophenyl)ethyl]carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidin-4-yl] N-[1-(4-chlorophenyl)ethyl]carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-4-(phenylmethyl)piperidin-4-yl] N-[1-(4-chlorophenyl)ethyl]carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(4-chlorophenyl)ethyl]carbamic acid [1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-benzyl-4-piperidyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H34ClN5O4/c1-20(22-9-11-23(32)12-10-22)34-30(38)41-31(19-21-7-5-4-6-8-21)13-15-37(16-14-31)29-35-25-18-27(40-3)26(39-2)17-24(25)28(33)36-29/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,34,38)(H2,33,35,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SQSWRZNKWGYFPS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 575.2299323 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H34ClN5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 576.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)Cl)NC(=O)OC2(CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC)CC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)Cl)NC(=O)OC2(CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC)CC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 575.2299323 41 1 0 1 0 0 0 0 1 -1