197835 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 49 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 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 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 22 22 23 24 24 26 26 27 27 27 28 28 28 9 20 19 26 21 26 23 27 20 25 28 8 11 16 9 10 29 14 30 12 15 13 31 32 13 18 33 34 17 22 19 35 36 37 38 20 23 21 39 21 24 40 25 25 41 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 8 7 9 10 29 1 1 9 1 14 8 30 2 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 49 6.5678 9.317 9.317 4.9425 6.8739 2.9808 4.8387 5.7448 5.7563 6.6387 4.8387 6.6387 5.7448 4.9584 7.5047 3.9746 5.28 7.5047 8.3708 6.274 8.3708 3.9776 4.6208 3.3184 3.64 9.9006 4.2833 2 5.0128 6.509 4.2278 4.6296 5.3511 6.1494 7.5047 4.2867 3.4389 3.6625 7.5047 3.7782 2.7103 10.3615 10.3615 4.7495 3.8746 3.8171 1.8792 1.3919 2.1208 0.1136 -1.6905 -3.3 2.7779 1.8634 2.3882 -1.9744 -1.4606 -0.4606 -1.9952 -3.0161 -2.9952 -3.5299 0.1322 -1.4952 -1.4711 1.0791 -3.4952 -1.9952 1.0633 -2.9952 -0.0627 1.8311 0.6893 1.6362 -2.4952 3.5299 2.1933 -1.0285 -0.8556 -2.91 -3.5998 -4.0089 -3.9997 -0.8752 -0.9354 -1.159 -2.0068 -4.1152 -0.6497 0.5685 -2.91 -2.0805 3.9386 3.9961 3.1212 2.8014 2.0724 1.5852 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 10 12 14 14 15 17 18 19 22 23 24 29 30 12 15 18 17 22 19 23 21 21 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 601 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38000000000000000000000000000001224000003C6080000000000048B14000001E00000000000C3CE19807320E83000400880220D208008208002420000888010E8CC81F273684B51BA7316A65E0119EA907FAF9FF9EA0000100001840004000020000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>S</I>)-6,7-dimethoxy-3-[(5<I>R</I>)-6-methyl-7,8-dihydro-5<I>H</I>-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3<I>H</I>-2-benzofuran-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxol[4,5-g]isoquinolin-5-yl]phthalide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JZUTXVTYJDCMDU-MOPGFXCFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 383.13688739 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H21NO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 383.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC2=CC3=C(C=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 383.13688739 28 2 2 0 0 0 0 0 1 -1