16759321 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 8 8 8 8 8 8 7 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 2 3 3 4 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 16 18 18 19 19 22 22 23 24 24 24 25 25 25 26 26 26 17 24 17 20 25 21 26 20 21 11 12 17 9 10 11 27 10 28 29 30 31 13 14 16 32 15 33 15 18 19 20 21 34 22 35 23 36 23 37 38 39 40 41 42 43 44 45 46 47 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 12 7 14 16 32 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 42 43 44 45 46 47 7.2641 7.041 5.5321 3.8 6.5169 2.934 5.5321 6.3981 7.3981 6.8981 5.5321 4.666 4.666 3.8 3.8 4.666 6.3981 2.9061 2.9061 5.5321 3.8 2 2 8.1301 6.3981 2.934 6.5586 7.5058 7.9807 7.373 6.4231 5.203 4.666 4.666 2.9132 2.9132 1.4643 1.4643 7.8201 8.6671 8.4401 6.0881 6.935 6.7081 2.624 2.397 3.244 0.567 -0.699 -2.433 -2.433 -1.6067 -0.933 0.567 2.067 2.067 2.933 1.567 0.067 2.067 0.567 1.567 -0.933 0.067 0.0323 2.1016 -1.433 -1.433 0.5462 1.5878 0.067 -2.933 -2.933 1.4681 1.4564 2.279 3.3315 3.3315 -0.243 2.687 -1.553 -0.5876 2.7216 0.2341 1.8999 -0.4699 -0.243 0.6039 -3.47 -3.243 -2.3961 -2.3961 -3.243 -3.47 3 8 8 8 8 8 8 12 14 14 15 18 19 22 16 15 18 19 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 595 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07A3800000000000000000000001800000000000000304000000000000000810000001E00000000000D28C19806320883000400880224D2580082000020020008880108048808203E88911184200867A60088880798C8F08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioic acid dimethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1<I>H</I>-isoquinolin-1-yl)propanedioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-carbomethoxy-3-cyclopropyl-1H-isoquinolin-1-yl)malonic acid dimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H21NO6/c1-24-17(21)15(18(22)25-2)16-13-7-5-4-6-12(13)10-14(11-8-9-11)20(16)19(23)26-3/h4-7,10-11,15-16H,8-9H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XTHMLNOEULKFJN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.13688739 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H21NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C(C1C2=CC=CC=C2C=C(N1C(=O)OC)C3CC3)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C(C1C2=CC=CC=C2C=C(N1C(=O)OC)C3CC3)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.13688739 26 1 0 1 0 0 0 0 1 -1