67603173 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 8 8 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 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 19 19 20 20 21 22 22 22 23 23 23 16 22 18 23 9 17 5 6 7 24 8 10 11 25 26 13 14 9 12 15 17 27 28 29 30 16 31 19 32 20 33 18 34 18 35 21 36 21 37 38 39 40 41 42 43 44 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 4 5 6 7 24 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 2.866 2.866 6.358 6.3465 6.358 5.4747 7.2067 5.4641 5.4641 7.2641 5.4632 4.5981 8.0784 7.1951 4.5981 3.732 7.2641 3.732 8.9386 8.0553 8.927 2 2.866 6.3393 4.863 5.2694 7.7998 6.0831 5.456 4.8432 4.5981 8.0856 6.6546 4.5981 7.7998 9.4791 8.0481 9.4604 1.69 1.4631 2.31 2.246 2.866 3.486 -0.0272 -2.0272 -2.0619 1.0074 0.0074 1.4973 1.5173 -0.5272 -1.5272 -0.5064 2.4972 -0.0272 1.0274 2.5173 -2.0272 -0.5272 -1.5481 -1.5272 1.5374 3.0272 2.5373 -0.5272 -3.0272 1.6273 1.5979 0.9123 -0.1944 2.5044 3.1172 2.4901 0.5928 0.4074 2.821 -2.6472 -1.8601 1.2336 3.6472 2.8535 0.0097 -0.8372 -1.0642 -3.0272 -3.6472 -3.0272 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 7 7 8 8 9 10 12 13 14 15 16 19 20 9 17 6 8 10 13 14 9 12 15 17 16 19 20 18 18 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 356 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A30000000000000000000000000000000000000003C6080000000000000B1F400001E00000000000D0CC19E063EC6F2081400A0033467440082882031222008D8203EEC980D26E2C4B19B84302A66C019CAE807B0D0F30EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(1-phenylpropyl)quinoline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(1-phenylpropyl)quinoline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(1-phenylpropyl)quinoline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(1-phenylpropyl)quinoline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(1-phenylpropyl)quinoline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(1-phenylpropyl)quinoline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H21NO2/c1-4-15(14-8-6-5-7-9-14)16-10-11-21-18-13-20(23-3)19(22-2)12-17(16)18/h5-13,15H,4H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZZRBIPVKHWGWIS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.157228913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H21NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C1=CC=CC=C1)C2=C3C=C(C(=CC3=NC=C2)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C1=CC=CC=C1)C2=C3C=C(C(=CC3=NC=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 31.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.157228913 23 1 0 1 0 0 0 0 1 -1