69953702 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 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 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 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 18 18 18 19 19 19 20 22 23 24 24 25 26 26 26 27 27 28 28 29 30 30 31 31 32 33 33 33 10 14 16 17 14 23 33 9 11 12 18 21 50 21 29 22 29 10 34 35 15 36 13 37 38 14 39 40 16 41 42 43 44 45 46 47 20 23 24 26 48 20 21 22 49 25 25 27 28 51 52 53 54 30 55 31 56 57 32 58 32 59 60 61 62 63 1 1 1 1 2 1 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 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 10 1 9 15 36 1 1 18 6 24 26 48 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 61 62 63 2.866 6.3301 2 6.3301 4.5981 9.8106 10.7282 9.8222 4.5981 3.732 5.4641 3.732 5.4641 2.866 3.732 6.3301 7.1962 10.6708 8.9282 8.0622 9.8222 8.9282 7.1962 10.6592 8.0622 11.5425 11.5194 9.7875 10.7282 11.5078 9.7759 10.6361 6.3301 4.8101 5.2087 3.1951 5.6762 6.0747 4.1306 3.3335 5.252 4.8535 3.112 3.732 4.352 6.5422 6.9407 10.1303 8.0622 9.2701 8.0622 11.8463 12.083 11.2387 12.0599 9.2541 11.2639 12.0411 9.2354 10.6289 6.9501 6.3301 5.7101 -2.75 1.25 -1.25 3.25 -1.75 0.2154 1.7292 3.2847 -2.75 -3.25 -1.25 -1.25 -0.25 -1.75 -4.25 0.25 1.75 -0.2946 1.75 1.25 1.2153 2.75 2.75 -1.2945 3.25 0.1954 -1.8045 -1.7845 2.7708 -2.8044 -2.7844 -3.2944 4.25 -3.3326 -2.6423 -3.56 -1.8326 -1.1423 -0.7751 -0.7751 0.3326 -0.3577 -4.25 -4.87 -4.25 -0.3326 0.3577 -0.5983 0.63 -0.0884 3.87 -0.3451 0.4991 0.7359 -1.5007 -1.4683 3.0829 -3.1206 -3.0882 -3.9143 4.25 4.87 4.25 8 8 8 8 5 8 8 6 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 10 17 17 18 19 19 19 22 23 24 24 27 28 30 31 21 29 22 29 15 20 23 6 20 21 22 25 25 27 28 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 617 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C3CE19E0637FEF7C81400A80326F36C008288293122A009D8A0BEEC988F2EA2C4F9FB873C2AEED01BDAE827B0D0930E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-4-[3-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxypropyl]-6-methyl-morpholin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-4-[3-[[7-methoxy-4-[[(1R)-1-phenylethyl]amino]-6-quinazolinyl]oxy]propyl]-6-methyl-2-morpholinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>R</I>)-4-[3-[7-methoxy-4-[[(1<I>R</I>)-1-phenylethyl]amino]quinazolin-6-yl]oxypropyl]-6-methylmorpholin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-4-[3-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxypropyl]-6-methylmorpholin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-4-[3-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxypropyl]-6-methyl-morpholin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-4-[3-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxypropyl]-6-methyl-morpholin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H30N4O4/c1-17-14-29(15-24(30)33-17)10-7-11-32-23-12-20-21(13-22(23)31-3)26-16-27-25(20)28-18(2)19-8-5-4-6-9-19/h4-6,8-9,12-13,16-18H,7,10-11,14-15H2,1-3H3,(H,26,27,28)/t17-,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HBQDVCAYRXMBGM-QZTJIDSGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.22670545 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H30N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(CC(=O)O1)CCCOC2=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 C[C@@H]1CN(CC(=O)O1)CCCOC2=C(C=C3C(=C2)C(=NC=N3)N[C@H](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 2021.05.07 450.22670545 33 2 2 0 0 0 0 0 1 -1