60578716 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 8 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 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 26 11 20 14 15 25 26 8 14 33 9 15 35 8 11 27 28 29 30 13 14 12 13 16 31 32 15 17 34 18 36 19 37 19 38 39 21 22 23 40 24 41 25 42 25 43 44 45 46 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 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 8.1301 7.2641 4.666 11.5942 6.3981 5.5321 7.2641 7.2641 5.5321 3.8 8.1301 3.8 4.666 6.3981 4.666 2.9061 2.9061 2 2 8.9962 8.9962 9.8622 9.8622 10.7282 10.7282 11.5942 7.0521 6.6535 7.4762 7.8747 8.3422 8.7407 5.8612 4.666 6.069 2.9132 2.9132 1.4643 1.4643 8.4592 9.8622 9.8622 11.2651 12.2142 11.5942 10.9742 2 -2.5 -5 4 -1 -3.5 0.5 -0.5 -2.5 -2.5 1 -3.5 -2 -2 -4 -1.9653 -4.0347 -2.4792 -3.5208 2.5 3.5 2 4 2.5 3.5 5 1.0826 0.3923 -1.0826 -0.3923 0.4174 1.1077 -0.69 -1.38 -3.81 -1.3454 -4.6546 -2.1671 -3.8329 3.81 1.38 4.62 2.19 5 5.62 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 10 10 10 12 12 16 17 18 20 20 21 22 23 24 9 15 13 12 13 16 15 17 18 19 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 526 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800000000000000000000000000000000000000306080000000000000814000001E00100000000C0CE19806320682C004008802255250008208002422000888818E0CC80C663284B53B963928E6D61188A987D8C8808E81000000001000000200000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-methoxyphenoxy)propyl]-1-oxo-2H-isoquinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-methoxyphenoxy)propyl]-1-oxo-2H-isoquinoline-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(4-methoxyphenoxy)propyl]-1-oxo-2<I>H</I>-isoquinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-methoxyphenoxy)propyl]-1-oxo-2H-isoquinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-methoxyphenoxy)propyl]-1-oxidanylidene-2H-isoquinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-keto-N-[3-(4-methoxyphenoxy)propyl]-2H-isoquinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N2O4/c1-25-15-7-9-16(10-8-15)26-12-4-11-21-20(24)18-13-14-5-2-3-6-17(14)19(23)22-18/h2-3,5-10,13H,4,11-12H2,1H3,(H,21,24)(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZDRVCIJPAOJSGV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.14230712 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)OCCCNC(=O)C2=CC3=CC=CC=C3C(=O)N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)OCCCNC(=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 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.14230712 26 0 0 0 0 0 0 0 1 -1