70416092 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 8 7 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 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 22 23 23 23 14 12 14 35 21 22 5 6 11 24 8 25 26 9 27 28 8 9 10 29 30 12 13 14 18 19 16 15 31 32 17 33 34 36 37 38 20 39 40 21 41 22 42 23 43 44 45 46 47 48 49 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 4 5 6 11 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 45 46 47 48 49 8.9942 8.1282 2.0038 4.5961 4.5961 5.5022 6.3961 5.5022 6.3961 7.2622 3.732 7.2622 7.2622 8.1282 8.1282 7.2622 8.1282 3.7359 2.8641 8.9942 2.8718 2 8.9942 4.0586 4.3871 3.9853 5.1086 5.9068 5.9068 5.1086 7.0501 6.6516 8.3402 8.7388 8.6651 6.6422 7.2622 7.8822 7.9161 7.5176 4.274 2.8617 9.2063 9.6048 2.8742 1.4619 9.6142 8.9942 8.3742 -0.2363 -1.7363 -3.2671 -1.7571 -0.7154 -2.2709 -0.7363 -0.2016 -1.7363 -0.2363 -2.2604 -2.2363 0.7637 -0.7363 1.2637 -3.2363 2.2637 -3.2604 -1.7638 2.7637 -3.7637 -2.2671 3.7637 -1.4481 -0.1318 -0.8215 -2.7499 -2.7407 0.2682 0.2774 1.3464 0.6561 0.6811 1.3714 -2.0463 -3.2363 -3.8563 -3.2363 2.8464 2.1561 -3.5683 -1.1438 2.1811 2.8714 -4.3837 -1.9592 3.7637 4.3837 3.7637 8 8 8 8 3 8 8 8 8 8 8 8 8 2 2 3 3 4 7 7 9 10 11 11 18 19 12 14 21 22 11 9 10 12 14 18 19 21 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 512 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371E07B20000000000000000000000000000000000000003C4080000000000000818000001E00100000000D08C19A043E8092C81000A8023577540082802031022008D8213864D8082072C09191842008609400C8C9071888C08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-4-pentyl-7-(4-pyridyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-4-pentyl-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-4-pentyl-7-pyridin-4-yl-5,6,7,8-tetrahydro-2<I>H</I>-isoquinolin-3-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-4-pentyl-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-4-pentyl-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-amyl-1-methyl-7-(4-pyridyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H26N2O/c1-3-4-5-6-18-17-8-7-16(15-9-11-21-12-10-15)13-19(17)14(2)22-20(18)23/h9-12,16H,3-8,13H2,1-2H3,(H,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DAYDZSXJBCZLIP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.204513457 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H26N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC1=C2CCC(CC2=C(NC1=O)C)C3=CC=NC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC1=C2CCC(CC2=C(NC1=O)C)C3=CC=NC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.204513457 23 1 0 1 0 0 0 0 1 -1