70204852 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 8 8 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 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 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 19 19 20 21 21 22 22 25 25 25 26 26 26 27 27 28 28 28 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 14 17 18 26 18 20 31 12 13 15 24 25 55 23 29 24 29 10 11 14 37 12 38 39 13 40 41 42 43 44 45 46 47 16 48 49 18 50 51 19 20 21 52 22 23 24 23 53 27 28 54 30 56 57 32 33 58 59 60 61 62 63 64 65 66 67 34 68 35 69 36 70 36 71 72 1 1 1 1 2 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 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 25 6 27 28 54 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 9.7942 3.732 4.5981 9.7942 7.1962 13.2747 13.2862 14.1923 8.9282 8.9282 8.0622 8.0622 7.1962 9.7942 6.3301 5.4641 10.6603 4.5981 11.5263 10.6603 12.3923 11.5263 12.3923 13.2862 14.1349 2.866 14.1233 15.0066 14.1923 2 9.7942 14.9835 13.2516 14.9719 13.24 14.1002 9.4651 9.1403 9.5388 8.4607 7.6636 7.6636 8.4607 6.9841 6.5856 10.0063 10.4048 5.9316 6.7287 5.8626 5.0656 11.5263 11.5263 14.142 12.7342 2.4675 3.2646 15.3104 15.5471 14.7028 14.7281 2.31 1.4631 1.69 10.4142 9.7942 9.1742 15.524 12.7182 15.5052 12.6995 14.093 0.7722 -1.7278 -3.2278 2.7722 -1.7278 -0.2624 2.8068 1.2514 -0.7278 -1.7278 -0.2278 -2.2278 -0.7278 -0.2278 -2.2278 -1.7278 1.2722 -2.2278 0.7722 2.2722 1.2722 2.7722 2.2722 0.7375 -0.7724 -2.2278 -1.7723 -0.2824 2.293 -1.7278 3.7722 -2.2823 -2.2623 -3.2822 -3.2622 -3.7722 -1.0378 -2.3104 -1.6202 0.2471 0.2471 -2.7028 -2.7028 -0.1452 -0.8355 -0.8104 -0.1202 -2.7028 -2.7028 -1.2529 -1.2529 0.1522 3.3922 -0.1524 -0.5662 -2.7028 -2.7028 -0.8229 0.0213 0.258 2.6051 -1.1909 -1.4178 -2.2648 3.7722 4.3922 3.7722 -1.9785 -1.9461 -3.5984 -3.566 -4.3922 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 7 7 8 8 17 17 19 20 21 21 22 25 27 27 32 33 34 35 23 29 24 29 19 20 21 22 23 24 23 28 32 33 34 35 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 654 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000D2CE19E0637FEF7C81400A80326F36C008288293122A009D8A13EEC988D2EAAC4F9DB863C2AEED01BCAE827B0D0930E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxymethyl]-1-piperidyl]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[[7-methoxy-4-(1-phenylethylamino)-6-quinazolinyl]oxymethyl]-1-piperidinyl]propanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxymethyl]piperidin-1-yl]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxymethyl]piperidin-1-yl]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxymethyl]piperidin-1-yl]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxymethyl]piperidino]propionic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H36N4O4/c1-4-35-27(33)12-15-32-13-10-21(11-14-32)18-36-26-16-23-24(17-25(26)34-3)29-19-30-28(23)31-20(2)22-8-6-5-7-9-22/h5-9,16-17,19-21H,4,10-15,18H2,1-3H3,(H,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XFEIZABUCUEEKI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.27365564 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H36N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CCN1CCC(CC1)COC2=C(C=C3C(=C2)C(=NC=N3)NC(C)C4=CC=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CCN1CCC(CC1)COC2=C(C=C3C(=C2)C(=NC=N3)NC(C)C4=CC=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.27365564 36 1 0 1 0 0 0 0 1 -1