13870116 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 7 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 20 20 20 21 21 21 18 20 19 21 6 7 10 8 9 11 10 13 8 22 23 9 24 25 26 27 28 29 12 30 31 32 15 33 14 16 15 17 34 18 35 19 36 19 37 38 39 40 41 42 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 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 2 7.2622 8.9904 5.492 8.1301 7.2583 8.9942 8.1224 6.3981 9.8544 6.3981 4.5981 4.5981 5.492 3.732 3.732 2.866 2.866 2 2 8.5305 7.7334 6.6482 7.044 9.6044 9.2085 7.7221 8.5191 9.5424 10.3902 10.1665 6.9338 5.4848 3.732 3.732 1.38 2 2.62 2.62 2 1.38 -0.7329 1.2671 -0.7571 -1.7637 -0.7676 -0.2604 -1.7571 -0.7638 -2.2604 -0.2537 -2.2671 0.7879 -0.2329 0.7671 1.3017 -0.7329 1.2671 -0.2329 0.7671 -1.7329 2.2671 0.213 0.2161 -1.647 -2.3388 -0.8738 -0.182 -2.7338 -2.7369 -2.8028 -2.5791 -1.7313 1.1 1.9217 -1.3529 1.8871 -1.7329 -2.3529 -1.7329 2.2671 2.8871 2.2671 8 8 8 8 8 8 8 8 8 8 8 5 5 10 12 13 13 14 14 16 17 18 10 13 12 15 14 16 15 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 334 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371E07B30000000000000000000000000000000000000003C5880000000000000B1F000001E00000000000C0CC19E0633F6F3081400A003266264008288292122200998203EEC988D66E2C4B99B94302A6EC01BCAE827B0D0B30E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinoline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(4-methyl-1-piperazinyl)quinoline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinoline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinoline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinoline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(4-methylpiperazino)quinoline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H21N3O2/c1-18-6-8-19(9-7-18)16-5-4-12-10-14(20-2)15(21-3)11-13(12)17-16/h4-5,10-11H,6-9H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GQELKBHPLMXHBB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.16337692 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H21N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.36 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CCN(CC1)C2=NC3=CC(=C(C=C3C=C2)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CCN(CC1)C2=NC3=CC(=C(C=C3C=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.16337692 21 0 0 0 0 0 0 0 1 -1