71424804 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 8 8 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 18 19 19 20 20 21 21 22 23 23 23 24 24 24 13 23 14 24 8 9 17 18 6 7 10 9 25 26 8 12 11 27 28 13 29 15 17 14 30 14 16 31 18 19 32 20 21 33 22 34 22 35 36 37 38 39 40 41 42 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 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 2.866 2.866 7.2641 5.4632 5.4641 6.358 5.4641 6.358 7.2641 4.5981 6.3465 4.5981 3.732 3.732 7.2067 7.1951 5.4747 6.3233 8.0992 6.2952 8.0952 7.1871 2.866 2 6.7517 5.9534 7.875 7.4732 4.5981 4.5981 7.7472 4.9414 8.6361 5.7513 8.6297 7.1776 3.486 2.866 2.246 2.31 1.4631 1.69 2.8069 0.8069 1.2861 -1.7176 2.3069 2.8416 1.3069 0.7722 2.3277 2.8069 -0.2277 0.8069 2.3069 1.3069 -0.7377 -1.7376 -0.7176 -2.2276 -2.2549 -3.2688 -3.2966 -3.8069 3.8069 1.3069 3.3206 3.3114 2.2216 2.9114 3.4269 0.1869 -0.4339 -0.4015 -1.9449 -3.5663 -3.6107 -4.4268 3.8069 4.4269 3.8069 1.8438 1.6169 0.77 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 10 11 11 12 13 15 16 16 18 19 20 21 17 18 7 10 12 13 15 17 14 14 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 467 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C6081000000000000B1F400001E00000000000C0CC19E063EC6F2081400A0033467440082882031222008D8203EEC980D26E2C4B19B84302A64C011CAE80790D0F00EA0000100001240004000020000248000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-1-(3-quinolyl)-3,4-dihydroisoquinoline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-1-(3-quinolinyl)-3,4-dihydroisoquinoline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-1-quinolin-3-yl-3,4-dihydroisoquinoline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-1-quinolin-3-yl-3,4-dihydroisoquinoline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-1-quinolin-3-yl-3,4-dihydroisoquinoline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-1-(3-quinolyl)-3,4-dihydroisoquinoline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H18N2O2/c1-23-18-10-13-7-8-21-20(16(13)11-19(18)24-2)15-9-14-5-3-4-6-17(14)22-12-15/h3-6,9-12H,7-8H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BTXHMULURADQPK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.136827821 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H18N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)CCN=C2C3=CC4=CC=CC=C4N=C3)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)CCN=C2C3=CC4=CC=CC=C4N=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 43.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.136827821 24 0 0 0 0 0 0 0 1 -1