60430807 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 8 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 11 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 15 5 7 8 9 15 32 6 25 26 10 27 28 14 29 30 9 12 16 17 12 13 18 31 15 19 33 34 35 21 36 22 37 20 38 23 39 23 40 24 41 24 42 43 44 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 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 7.2641 4.666 6.3981 5.5321 7.2641 7.2641 5.5321 6.3981 5.5321 8.1301 3.8 4.666 3.8 5.5321 4.666 8.9962 8.1301 2.9061 2.9061 2 9.8622 8.9962 2 9.8622 7.4762 7.8747 7.0521 6.6535 4.9215 5.32 4.666 6.069 6.1521 5.5321 4.9121 8.9962 7.5932 2.9132 2.9132 1.4643 10.3991 8.9962 1.4643 10.3991 -1.25 -3.75 0.25 -2.25 0.75 1.75 0.75 -0.75 -1.25 2.25 -1.25 -0.75 -2.25 1.75 -2.75 1.75 3.25 -0.7153 -2.7847 -1.2292 2.25 3.75 -2.2708 3.25 0.1674 0.8577 2.3326 1.6423 0.8577 0.1674 -0.13 -2.56 1.75 2.37 1.75 1.13 3.56 -0.0954 -3.4046 -0.9171 1.94 4.37 -2.5829 3.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 9 10 10 11 11 11 13 13 16 17 18 19 20 21 22 9 15 12 16 17 12 13 18 15 19 21 22 20 23 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 494 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 00000371E07B3000000000000000000000000000000000000000306080000000000000814000001E00100000000C08C19804320083C000008802255250008200002402000888018804C80860328095319421086086008889871888808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethyl-1-oxo-N-(2-phenylethyl)-2H-isoquinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethyl-1-oxo-N-(2-phenylethyl)-2H-isoquinoline-3-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-ethyl-1-oxo-<I>N</I>-(2-phenylethyl)-2<I>H</I>-isoquinoline-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethyl-1-oxo-N-(2-phenylethyl)-2H-isoquinoline-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethyl-1-oxidanylidene-N-(2-phenylethyl)-2H-isoquinoline-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethyl-1-keto-N-phenethyl-2H-isoquinoline-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H20N2O2/c1-2-22(13-12-15-8-4-3-5-9-15)20(24)18-14-16-10-6-7-11-17(16)19(23)21-18/h3-11,14H,2,12-13H2,1H3,(H,21,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BZRODPVHTDOVQN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.152477885 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H20N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CCC1=CC=CC=C1)C(=O)C2=CC3=CC=CC=C3C(=O)N2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CCC1=CC=CC=C1)C(=O)C2=CC3=CC=CC=C3C(=O)N2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.152477885 24 0 0 0 0 0 0 0 1 -1