70206383 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 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 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 3 4 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 19 19 20 22 22 23 23 23 24 25 26 27 27 28 28 28 29 30 30 31 31 32 33 33 33 14 15 16 28 21 22 10 12 43 18 25 21 25 24 31 9 10 11 34 12 35 36 37 38 13 39 40 41 42 14 44 45 46 47 16 17 20 18 48 19 20 21 49 26 27 24 29 30 26 51 50 29 52 54 55 56 53 32 57 32 33 58 59 60 61 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 8 9 10 11 34 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 5.9313 5.9313 9.4118 2.6166 9.4233 10.3294 11.0925 4.1993 4.0948 3.2857 5.0653 3.1166 5.0653 5.9313 6.7974 6.7974 7.6634 8.5294 8.5294 7.6634 9.4233 10.272 11.9923 11.1206 10.3294 10.2604 11.1437 5.9313 12.0039 12.8964 11.9844 12.8924 11.9689 4.7193 4.7148 4.1596 2.7841 3.5957 5.6759 5.2774 3.3082 2.5502 2 4.4547 4.8532 6.5419 6.1434 7.6634 7.6634 9.7199 10.8652 11.1509 12.5444 5.3113 5.9313 6.5513 13.4334 13.4269 11.349 11.9594 12.5889 1.7156 -0.2844 -1.319 5.0521 1.7503 0.1948 -4.3801 4.7156 5.7102 4.3089 4.2156 5.9181 3.2156 2.7156 1.2156 0.2156 1.7156 1.2156 0.2156 -0.2844 -0.319 -1.8289 -2.8489 -3.3388 1.2365 -2.8289 -1.339 -1.2844 -1.849 -3.3662 -4.9182 -4.4078 -5.9181 5.0533 5.7102 6.3268 3.9445 3.772 4.108 4.7983 6.5077 6.1703 4.9873 3.3233 2.633 2.608 3.2982 2.3356 -0.9044 -3.1326 1.5485 -0.719 -1.5452 -1.2844 -1.9044 -1.2844 -3.0562 -4.722 -5.9085 -6.538 -5.9276 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 15 15 16 17 18 19 19 22 22 23 23 23 24 27 30 31 18 25 21 25 24 31 11 16 17 20 18 19 20 21 26 27 24 29 30 26 29 32 32 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C7881000000000000B1FE00001E00100000000D0CE19E0637D6F6C81400A003246364008288293122A009D8A03EEC988D2EE2C4F9DB8E3C2AEED01BCAE827F0F0BF0E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-4-[(2-methyl-7-quinolyl)oxy]-7-(3-pyrrolidin-3-ylpropoxy)quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-4-[(2-methyl-7-quinolinyl)oxy]-7-[3-(3-pyrrolidinyl)propoxy]quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-4-(2-methylquinolin-7-yl)oxy-7-(3-pyrrolidin-3-ylpropoxy)quinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-4-(2-methylquinolin-7-yl)oxy-7-(3-pyrrolidin-3-ylpropoxy)quinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-4-(2-methylquinolin-7-yl)oxy-7-(3-pyrrolidin-3-ylpropoxy)quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-4-[(2-methyl-7-quinolyl)oxy]-7-(3-pyrrolidin-3-ylpropoxy)quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H28N4O3/c1-17-5-6-19-7-8-20(12-22(19)30-17)33-26-21-13-24(31-2)25(14-23(21)28-16-29-26)32-11-3-4-18-9-10-27-15-18/h5-8,12-14,16,18,27H,3-4,9-11,15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NFCCJXDDBSHDIW-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 2021.05.07 444.21614077 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H28N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=C(C=C1)C=CC(=C2)OC3=NC=NC4=CC(=C(C=C43)OC)OCCCC5CCNC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=C(C=C1)C=CC(=C2)OC3=NC=NC4=CC(=C(C=C43)OC)OCCCC5CCNC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.21614077 33 1 0 1 0 0 0 0 1 -1