70697563 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 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 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 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 17 18 18 19 21 21 22 22 23 24 24 24 25 25 26 26 26 27 12 37 19 24 20 26 8 11 13 13 17 15 17 23 27 9 12 28 10 29 30 11 31 32 33 34 35 36 14 15 16 18 19 38 21 20 39 20 22 23 25 40 41 42 43 44 27 45 46 47 48 49 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 8 4 9 12 28 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 3.8948 2.868 2.868 6.3981 7.2641 6.3981 8.9962 5.5891 5.8981 6.8981 7.2071 4.638 6.3981 5.532 5.532 4.6381 7.2641 4.6381 3.732 3.732 8.1301 8.9962 8.1301 2 9.8622 2.8718 9.8622 5.4921 5.2916 5.9629 6.8333 7.5045 7.7735 7.5171 4.9291 4.1494 4.0238 4.6453 4.6453 8.9962 7.5932 2.3079 1.4619 1.6921 10.3991 3.4918 2.8742 2.2518 10.3991 -2.4207 -0.497 1.5513 -1.4728 0.0272 1.5272 3.0272 -2.0606 -3.0117 -3.0117 -2.0606 -1.7516 -0.4728 0.0272 1.0272 -0.5075 1.0272 1.5618 0.0064 1.048 1.5272 1.0272 2.5272 -0.0003 1.5272 2.5513 2.5272 -1.4482 -3.1406 -3.6283 -3.6283 -3.1406 -2.3128 -1.5237 -1.2042 -1.3699 -3.0272 -1.1274 2.1818 0.4072 2.8372 0.5378 0.3076 -0.5384 1.2172 2.5489 3.1713 2.5537 2.8372 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 13 14 14 15 16 18 19 21 21 22 25 13 17 15 17 23 27 12 14 15 16 18 19 20 20 22 23 25 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 482 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C5880000000000000B1FC00001E00000800000C2CE19F063FF6F7081600A003366764008288293122A009D8203EEC988F3EE2C4F9DB84742A6EC01BDAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-[6,7-dimethoxy-2-(3-pyridyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-[6,7-dimethoxy-2-(3-pyridinyl)-4-quinazolinyl]-2-pyrrolidinyl]methanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>)-1-(6,7-dimethoxy-2-pyridin-3-ylquinazolin-4-yl)pyrrolidin-2-yl]methanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-(6,7-dimethoxy-2-pyridin-3-ylquinazolin-4-yl)pyrrolidin-2-yl]methanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-(6,7-dimethoxy-2-pyridin-3-yl-quinazolin-4-yl)pyrrolidin-2-yl]methanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-[6,7-dimethoxy-2-(3-pyridyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N4O3/c1-26-17-9-15-16(10-18(17)27-2)22-19(13-5-3-7-21-11-13)23-20(15)24-8-4-6-14(24)12-25/h3,5,7,9-11,14,25H,4,6,8,12H2,1-2H3/t14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AXHNKXRLWWWMGX-AWEZNQCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.16919058 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CN=CC=C3)N4CCCC4CO)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CN=CC=C3)N4CCC[C@H]4CO)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.16919058 27 1 1 0 0 0 0 0 1 -1