56810404 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 8 8 8 7 7 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 15 15 16 16 18 18 19 19 20 20 21 22 22 23 10 21 11 17 6 11 29 12 17 34 7 9 24 8 25 26 10 27 28 30 31 32 16 12 14 14 15 18 33 17 19 20 35 22 36 23 37 21 38 39 23 40 41 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 6 4 7 9 24 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 8.9392 7.2641 4.666 6.3981 5.5321 7.2641 7.2641 8.1301 8.1301 8.1301 6.3981 5.5321 3.8 4.666 3.8 7.3211 4.666 2.9061 2.9061 7.6301 8.6301 2 2 6.7272 7.0521 6.6535 8.3422 8.7407 5.8612 7.8201 8.6671 8.4401 4.666 6.069 6.7315 2.9132 2.9132 7.2657 8.9946 1.4643 1.4643 3.3184 -1.7694 -4.2694 -0.2694 -2.7694 0.2306 1.2306 1.7306 -0.2694 2.7306 -1.2694 -1.7694 -1.7694 -1.2694 -2.7694 3.3184 -3.2694 -1.2348 -3.3041 4.2694 4.2694 -1.7486 -2.7902 0.5406 1.8132 1.1229 1.148 1.8382 0.0406 -0.8064 -0.5794 0.2675 -0.6494 -3.0794 3.1268 -0.6148 -3.924 4.771 4.771 -1.4365 -3.1023 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 10 12 13 13 13 15 15 16 18 19 20 22 10 21 12 17 9 16 14 14 15 18 17 19 20 22 23 21 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 489 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 00000371E07B300000000000000000000000000000012000000030400000000000000081C000001E00100000000C2CE19806320482C004408802AD52D0008208002422000888818E0CC80C663284B53B963928E4D61188A987BCC8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(2-furyl)-1-methyl-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-[4-(2-furanyl)butan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(furan-2-yl)butan-2-yl]-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-[4-(furan-2-yl)butan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(furan-2-yl)butan-2-yl]-1-oxidanylidene-2H-isoquinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(2-furyl)-1-methyl-propyl]-1-keto-2H-isoquinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N2O3/c1-12(8-9-14-6-4-10-23-14)19-18(22)16-11-13-5-2-3-7-15(13)17(21)20-16/h2-7,10-12H,8-9H2,1H3,(H,19,22)(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HYENFPOJXZTTRS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.13174244 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC1=CC=CO1)NC(=O)C2=CC3=CC=CC=C3C(=O)N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC1=CC=CO1)NC(=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 71.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.13174244 23 1 0 1 0 0 0 0 1 -1