2724665 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 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 14 12 15 7 8 5 6 9 7 18 19 8 10 20 21 13 11 22 12 23 12 24 25 26 16 27 28 17 29 30 31 32 33 34 35 36 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 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 2.866 2.866 7.2641 5.4641 6.358 5.4641 7.2641 6.358 4.5981 4.5981 3.732 3.732 6.3465 2.866 2.866 2 2 6.7517 5.9534 7.875 7.4732 4.5981 4.5981 5.7265 6.3393 6.9664 3.4766 3.0781 3.0781 3.4766 2.31 1.4631 1.69 1.69 1.4631 2.31 1 -1 -0.5208 0.5 1.0347 -0.5 0.5208 -1.0347 1 -1 0.5 -0.5 -2.0346 2 -2 2.5 -2.5 1.5137 1.5044 0.4147 1.1045 1.62 -1.62 -2.0274 -2.6546 -2.0418 1.8923 2.5826 -2.5826 -1.8923 3.0369 2.81 1.9631 -1.9631 -2.81 -3.0369 8 8 8 8 8 8 4 4 6 9 10 11 6 9 10 11 12 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 277 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0723000000000000000000000000000000000000000304000000000000000810000001E00000000000C0CE19806320682000400A003206204000208002020000088003688980D26A284B11B823822A4C0110AA80790D0B00EA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 6,7-diethoxy-1-methyl-3,4-dihydroisoquinoline IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 6,7-diethoxy-1-methyl-3,4-dihydroisoquinoline IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 6,7-diethoxy-1-methyl-3,4-dihydroisoquinoline IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 6,7-diethoxy-1-methyl-3,4-dihydroisoquinoline IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 6,7-diethoxy-1-methyl-3,4-dihydroisoquinoline InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H19NO2/c1-4-16-13-8-11-6-7-15-10(3)12(11)9-14(13)17-5-2/h8-9H,4-7H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 IOPIDDLIIVFOGD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 233.141579 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H19NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 233.30616 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC1=C(C=C2C(=NCCC2=C1)C)OCC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC1=C(C=C2C(=NCCC2=C1)C)OCC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 30.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 233.141579 17 0 0 0 0 0 0 0 1 1