66842822 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 8 8 7 7 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 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 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 24 24 24 25 25 26 26 27 28 28 29 14 23 14 15 39 13 16 40 22 23 49 27 29 8 9 30 31 10 32 33 11 34 35 12 36 37 12 13 14 15 38 17 18 19 41 20 42 21 23 21 43 44 24 45 46 25 47 48 26 27 28 50 51 29 52 53 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 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 43 44 45 46 47 48 49 50 51 52 53 4.666 8.1301 5.5321 4.666 8.9962 13.3263 2 2 2.9061 2.9061 3.8 3.8 4.666 4.666 5.5321 5.5321 6.3981 5.5321 7.2641 6.3981 7.2641 9.8622 8.1301 10.7282 11.5942 11.5942 12.4603 12.4603 13.3263 1.7909 1.3891 1.3891 1.7909 3.3107 2.5124 2.5124 3.3107 6.069 6.069 4.1291 6.3981 4.9951 6.3981 7.801 9.4637 10.2607 11.1267 10.3297 8.9962 11.0573 12.4603 12.4603 13.8632 -3 -0 -1.5 1 1.5 1 -0.4792 -1.5208 0.0347 -2.0347 -0.5 -1.5 0 -2 -0.5 1.5 1 2.5 1.5 3 2.5 1 1 1.5 1 -0 1.5 -0.5 -0 0.1045 -0.5853 -1.4147 -2.1045 0.5044 0.5137 -2.5137 -2.5044 -0.19 -1.81 1.31 0.38 2.81 3.62 2.81 0.5251 0.5251 1.975 1.975 2.12 -0.31 2.12 -1.12 -0.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 11 11 12 13 16 16 17 18 19 20 25 25 26 28 14 15 27 29 12 13 14 15 17 18 19 20 21 21 26 27 28 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 684 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C408100000000000081C000001E00100000000C08C19A043CC092C81000A8023577540082802035022008D8A13864D80820F2C09591842108609600C8C9871C88808E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N-[2-(3-pyridyl)ethyl]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N-[2-(3-pyridinyl)ethyl]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1-oxo-5,6,7,8-tetrahydro-2<I>H</I>-isoquinolin-4-yl)amino]-<I>N</I>-(2-pyridin-3-ylethyl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N-(2-pyridin-3-ylethyl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1-oxidanylidene-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N-(2-pyridin-3-ylethyl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1-keto-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N-[2-(3-pyridyl)ethyl]benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H24N4O2/c28-22(25-12-10-16-5-4-11-24-14-16)17-6-3-7-18(13-17)27-21-15-26-23(29)20-9-2-1-8-19(20)21/h3-7,11,13-15,27H,1-2,8-10,12H2,(H,25,28)(H,26,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XFDFILJOHPTWNF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.18992602 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H24N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC2=C(C1)C(=CNC2=O)NC3=CC=CC(=C3)C(=O)NCCC4=CN=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC2=C(C1)C(=CNC2=O)NC3=CC=CC(=C3)C(=O)NCCC4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.18992602 29 0 0 0 0 0 0 0 1 -1