60258479 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 14 15 15 16 16 17 18 18 18 19 19 20 20 21 22 22 23 23 23 24 13 14 6 10 14 13 19 34 21 24 7 8 25 9 12 13 26 27 11 15 11 28 29 16 30 18 17 31 17 32 33 35 36 37 20 21 22 23 38 24 39 40 41 42 43 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 6 3 7 8 25 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 3.732 7.1962 6.3301 4.5981 2 5.4641 4.5981 5.4641 4.5981 6.3301 5.4641 3.7041 4.5981 7.1962 3.7041 2.7981 2.7981 8.0622 3.732 3.732 2.866 2.866 4.5981 2 6.001 5.6762 6.0747 6.8671 5.4641 3.7113 3.7113 2.2623 2.2623 5.135 8.3722 8.5991 7.7522 2.866 2.866 4.2881 5.135 4.9081 1.4631 0.2327 0.2327 1.7327 -1.2673 -1.7673 1.2327 1.7327 0.2327 2.7327 2.7327 3.2327 1.198 -0.2673 1.2327 3.2673 1.7118 2.7535 1.7327 -1.7673 -2.7673 -1.2673 -3.2673 -3.2673 -2.7673 0.9227 -0.3499 0.3403 3.0427 3.8527 0.578 3.8873 1.3998 3.0656 -1.5773 1.1957 2.0427 2.2696 -0.6473 -3.8873 -3.8043 -3.5773 -2.7304 -3.0773 8 8 3 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 9 12 15 16 19 19 20 22 21 24 8 9 12 15 16 17 17 20 21 22 24 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 505 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C408000000000000081C000001E00100000000C28C19A043EC093C81000A8023577540082802031122008D82138749808607AC0D191942008609600C8C8071888808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-methyl-3-pyridyl)acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-methyl-3-pyridinyl)acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-acetyl-1<I>H</I>-isoquinolin-1-yl)-<I>N</I>-(4-methylpyridin-3-yl)acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-methylpyridin-3-yl)acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-ethanoyl-1H-isoquinolin-1-yl)-N-(4-methylpyridin-3-yl)ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-methyl-3-pyridyl)acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H19N3O2/c1-13-7-9-20-12-17(13)21-19(24)11-18-16-6-4-3-5-15(16)8-10-22(18)14(2)23/h3-10,12,18H,11H2,1-2H3,(H,21,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VHVLFYDCKRQFSQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.147726857 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H19N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=NC=C1)NC(=O)CC2C3=CC=CC=C3C=CN2C(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=NC=C1)NC(=O)CC2C3=CC=CC=C3C=CN2C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 62.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.147726857 24 1 0 1 0 0 0 0 1 -1