60430334 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 14 14 16 16 17 17 18 18 19 20 21 21 22 22 22 23 23 23 24 24 25 12 14 13 15 7 13 30 10 15 31 9 11 18 8 26 27 16 17 15 21 11 13 28 22 23 29 19 20 19 32 20 33 24 36 34 35 25 37 38 39 40 41 42 43 25 44 45 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 7.2641 7.2641 4.666 6.3981 5.5321 3.8 7.2641 7.2641 3.8 5.5321 4.666 8.1301 6.3981 7.2641 4.666 8.1301 6.3981 2.9061 8.1301 6.3981 2.9061 8.1301 8.9962 2 2 7.4762 7.8747 4.666 7.5932 5.8612 6.069 8.6671 5.8612 8.6671 5.8612 2.9132 2.9132 8.7501 8.1301 7.5101 8.6862 9.5331 9.3062 1.4643 1.4643 3.5 -2.5 -5 -1 -3.5 -2.5 -0.5 0.5 -3.5 -2.5 -2 4 -2 2.5 -4 1 1 -1.9653 2 2 -4.0347 5 3.5 -2.4792 -3.5208 -1.0826 -0.3923 -1.38 4.31 -0.69 -3.81 0.69 0.69 2.31 2.31 -1.3454 -4.6546 5 5.62 5 2.9631 3.19 4.0369 -2.1671 -3.8329 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 6 8 8 9 9 10 14 14 16 17 18 21 24 10 15 9 11 18 16 17 15 21 11 19 20 19 20 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 521 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000000000000306080000000000000814000001E00100000000C1CE19806320682C004008802255250008208002422000888818E0CC80C663284B53B963928E4C61188A98798D8828EA0000000001000004000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-isopropoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-oxo-N-[(4-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-oxo-<I>N</I>-[(4-propan-2-yloxyphenyl)methyl]-2<I>H</I>-isoquinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-oxo-N-[(4-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-oxidanylidene-N-[(4-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-isopropoxybenzyl)-1-keto-2H-isoquinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N2O3/c1-13(2)25-16-9-7-14(8-10-16)12-21-20(24)18-11-15-5-3-4-6-17(15)19(23)22-18/h3-11,13H,12H2,1-2H3,(H,21,24)(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UPOIYAHZKZBWLA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.14739250 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OC1=CC=C(C=C1)CNC(=O)C2=CC3=CC=CC=C3C(=O)N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OC1=CC=C(C=C1)CNC(=O)C2=CC3=CC=CC=C3C(=O)N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.14739250 25 0 0 0 0 0 0 0 1 -1