69368621 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 8 8 8 7 7 7 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 23 23 24 26 26 26 27 27 27 8 36 24 26 25 27 9 11 13 13 22 17 22 8 9 12 28 10 29 30 31 11 32 33 34 35 14 15 16 18 37 19 38 17 20 23 21 39 21 40 24 41 42 43 25 44 25 45 46 47 48 49 50 1 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 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 7 8 9 12 28 1 1 8 1 10 7 29 2 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 6.3118 2.866 2.866 6.3465 7.2641 6.358 5.4632 6.3233 5.4747 7.1951 7.2067 4.5914 6.358 4.5799 3.7312 5.4641 5.4641 3.7081 2.8595 4.5981 2.8479 7.2641 4.5981 3.732 3.732 2 2.866 4.9298 6.8567 5.2694 4.863 7.4004 7.8069 7.816 7.4254 6.8451 5.1132 3.7384 3.7009 2.3262 4.5981 2.3074 7.7998 4.5981 2.31 1.4631 1.69 3.486 2.866 2.246 -3.2822 0.7522 2.7522 -0.2824 1.2313 2.7868 -1.7723 -2.2823 -0.7724 -1.7924 -0.7924 -2.2623 0.7175 -3.2622 -1.7523 1.2522 2.2522 -3.7522 -2.2422 0.7522 -3.2422 2.273 2.7522 1.2522 2.2522 1.2522 3.7522 -1.4561 -2.5985 -0.1874 -0.873 -2.3774 -1.6918 -0.9071 -0.2123 -3.5984 -3.5784 -1.1323 -4.3721 -1.9261 0.1322 -3.546 2.585 3.3722 1.7891 1.5622 0.7152 3.7522 4.3722 3.7522 8 8 8 8 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 12 12 13 14 15 16 16 17 18 19 20 23 24 13 22 17 22 12 1 14 15 16 18 19 17 20 23 21 21 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 474 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000000000000003C7881000000000000B1F400001E00000800000D1CE19E0637F6F7081600A003266364008288293122A009D8203EEC988D3EA2C4F9DB84742A6EC01BCAE827B0D0F30EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenyl-piperidin-4-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4S)-1-(6,7-dimethoxy-4-quinazolinyl)-3-phenyl-4-piperidinol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>R</I>,4<I>S</I>)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenylpiperidin-4-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenylpiperidin-4-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenyl-piperidin-4-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenyl-piperidin-4-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H23N3O3/c1-26-19-10-15-17(11-20(19)27-2)22-13-23-21(15)24-9-8-18(25)16(12-24)14-6-4-3-5-7-14/h3-7,10-11,13,16,18,25H,8-9,12H2,1-2H3/t16-,18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MLLWGRKYYZOYGV-WMZOPIPTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.17394160 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H23N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(C(C3)C4=CC=CC=C4)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC=N2)N3CC[C@@H]([C@@H](C3)C4=CC=CC=C4)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.17394160 27 2 2 0 0 0 0 0 1 -1