60576130 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 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 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 16 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 25 25 26 8 9 15 17 7 15 33 10 17 35 7 8 27 28 29 30 31 32 13 14 15 16 12 16 20 17 21 18 22 19 23 34 24 36 24 37 25 38 26 39 40 41 42 43 44 45 46 26 47 48 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 2 1 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 46 47 48 8.1301 7.2641 4.666 6.3981 5.5321 7.2641 7.2641 8.1301 8.9962 5.5321 3.8 3.8 9.8622 8.9962 6.3981 4.666 4.666 10.7282 9.8622 2.9061 2.9061 9.8622 8.1301 10.7282 2 2 7.0521 6.6535 7.4762 7.8747 8.3422 8.7407 5.8612 4.666 6.069 11.2651 9.8622 2.9132 2.9132 9.2422 9.8622 10.4822 8.4401 7.5932 7.8201 11.2651 1.4643 1.4643 2.5 -2 -4.5 -0.5 -3 1 0 1.5 3 -2 -2 -3 2.5 4 -1.5 -1.5 -3.5 3 4.5 -1.4653 -3.5347 1.5 4.5 4 -1.9792 -3.0208 1.5826 0.8923 -0.5826 0.1077 0.9174 1.6077 -0.19 -0.88 -3.31 2.69 5.12 -0.8454 -4.1546 1.5 0.88 1.5 5.0369 4.81 3.9631 4.31 -1.6671 -3.3329 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 9 9 10 11 11 11 12 12 13 14 18 19 20 21 25 10 17 13 14 16 12 16 20 17 21 18 19 24 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 535 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000000000000306080000000000000814000001E00100000000C0CE19806320682C004008802255250008208002422000888818C0CC80C663284B53B963928E6D61188A98798C8E08E80000200001800000000040000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(2,6-dimethylphenoxy)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-(2,6-dimethylphenoxy)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-(2,6-dimethylphenoxy)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-(2,6-dimethylphenoxy)propyl]-1-oxo-2H-isoquinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(2,6-dimethylphenoxy)propyl]-1-oxidanylidene-2H-isoquinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(2,6-dimethylphenoxy)propyl]-1-keto-2H-isoquinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22N2O3/c1-14-7-5-8-15(2)19(14)26-12-6-11-22-21(25)18-13-16-9-3-4-10-17(16)20(24)23-18/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,22,25)(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XKTCNDBUHHYCAY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.16304257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)OCCCNC(=O)C2=CC3=CC=CC=C3C(=O)N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)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 67.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.16304257 26 0 0 0 0 0 0 0 1 -1