70307133 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 22 23 25 25 25 26 26 26 23 25 24 26 9 10 14 7 11 31 14 21 19 21 8 9 27 12 13 28 29 30 11 32 33 34 35 15 36 37 16 38 17 18 39 18 40 19 20 41 22 23 42 43 24 44 24 45 46 47 48 49 50 1 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 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 7 4 8 9 27 1 1 8 7 12 13 28 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 2.866 2.866 6.3465 6.3233 7.2641 6.358 5.4632 4.5914 5.4747 7.2067 7.1951 3.7312 4.5799 6.358 2.8595 3.7081 5.4641 2.8479 5.4641 4.5981 7.2641 4.5981 3.732 3.732 2 2.866 4.732 5.1247 5.2694 4.863 6.3162 7.816 7.4254 7.4004 7.8069 4.1352 3.3382 5.1132 2.3262 3.7009 2.3074 4.5981 7.7998 4.5981 2.31 1.4631 1.69 3.486 2.866 2.246 0.7522 2.7522 -0.2824 -2.2823 1.2313 2.7868 -1.7723 -2.2623 -0.7724 -0.7924 -1.7924 -1.7523 -3.2622 0.7175 -2.2422 -3.7522 1.2522 -3.2422 2.2522 0.7522 2.273 2.7522 1.2522 2.2522 1.2522 3.7522 -1.3388 -2.5785 -0.1874 -0.873 -2.9023 -0.9071 -0.2123 -2.3774 -1.6918 -1.282 -1.2728 -3.5784 -1.9261 -4.3721 -3.546 0.1322 2.585 3.3722 1.7891 1.5622 0.7152 3.7522 4.3722 3.7522 8 8 8 8 6 3 8 8 8 8 8 8 8 5 5 6 6 7 8 14 17 17 19 20 22 23 14 21 19 21 27 12 17 19 20 22 23 24 24 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 526 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C5881000000000000B1F000001E00100000000D2CC19E0637F6F7C81400A003266364008288293122A009D8A03EEC988D6EA2C4F9DB94342A6ED01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-6,7-dimethoxy-quinazoline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(3S)-3-(1-cyclohexa-2,4-dienyl)-1-piperazinyl]-6,7-dimethoxyquinazoline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(3<I>S</I>)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-6,7-dimethoxyquinazoline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-6,7-dimethoxyquinazoline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-6,7-dimethoxy-quinazoline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazino]-6,7-dimethoxy-quinazoline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H24N4O2/c1-25-18-10-15-16(11-19(18)26-2)22-13-23-20(15)24-9-8-21-17(12-24)14-6-4-3-5-7-14/h3-6,10-11,13-14,17,21H,7-9,12H2,1-2H3/t14?,17-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QVBMDEKYXOYYBY-FBMWCMRBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.18992602 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H24N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCNC(C3)C4CC=CC=C4)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN[C@H](C3)C4CC=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 59.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.18992602 26 2 1 1 0 0 0 0 1 -1