18552652 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 51 52 53 54 8 8 8 7 7 6 6 6 6 6 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 20 21 22 23 23 24 24 25 26 26 26 27 27 27 28 28 29 29 30 11 21 30 18 6 8 11 16 18 41 7 31 32 9 33 34 10 35 36 10 12 13 16 14 37 15 38 15 39 40 17 21 42 19 22 24 22 23 26 28 43 25 27 25 44 45 46 47 48 49 50 51 29 52 30 53 54 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 16 5 11 17 21 42 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 43 44 45 46 47 48 49 50 51 52 53 54 7.1962 4.5506 6.3301 8.0622 5.4641 8.0622 8.9282 8.9282 9.7942 9.7942 7.1962 10.6882 10.6882 11.5942 11.5942 6.3301 6.3301 5.4641 4.5981 2.866 5.4641 3.732 2.866 4.5981 3.732 2 2 5.3596 4.3814 3.8814 7.8501 7.4516 9.3267 8.5297 8.5297 9.3267 10.681 10.681 12.13 12.13 4.9272 6.8671 3.732 5.135 3.732 2.31 1.4631 1.69 1.69 1.4631 2.31 5.8203 4.1292 3.2648 -1.1012 1.4921 -1.6012 0.3988 -0.1012 1.3988 1.8988 -0.1012 1.3988 0.3988 -0.1012 1.9334 -0.1359 1.4196 0.378 0.3988 1.3988 -1.1012 -1.6012 -1.6012 1.8988 -1.1012 -2.6012 -2.6012 -3.1012 -1.1012 -3.1012 2.8933 3.1012 2.2352 1.9814 1.2911 2.3737 2.3737 -0.5762 -0.5762 2.5534 -0.7558 1.7317 0.0659 0.2088 1.7088 -0.4812 -2.9112 -3.7212 -0.5643 -0.7912 -1.6382 -2.5643 -3.4112 -3.6382 3.3082 3.6676 2.1704 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 10 12 13 14 19 19 20 20 21 23 24 28 29 21 30 10 12 13 14 15 15 22 24 22 23 28 25 25 29 30 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 661 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 1 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 00000371E07B30000000000000000000000000000001200000003C6080000000000000B1D000001E00100000000C0CE19806320483C004408802AD52D0008208002422000888018E0CC80C663284B53B963928E4C61188A9C79888C08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(Z)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-furanyl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxidanylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(Z)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C25H24N2O3/c1-17-9-10-20(14-18(17)2)24(28)26-23(15-22-8-5-13-30-22)25(29)27-12-11-19-6-3-4-7-21(19)16-27/h3-10,13-15H,11-12,16H2,1-2H3,(H,26,28)/b23-15- InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OHBFSWJGPHAWEI-HAHDFKILSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 400.178693 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C25H24N2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 400.46966 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)N3CCC4=CC=CC=C4C3)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)N3CCC4=CC=CC=C4C3)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 62.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 400.178693 30 0 0 0 1 1 0 0 1 5