70631506 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 50 51 52 53 54 55 56 57 58 59 60 61 8 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 21 25 23 26 29 60 30 61 29 30 11 12 13 10 18 42 15 16 22 11 14 31 32 33 15 34 35 16 36 37 17 20 38 39 40 41 19 21 19 43 44 45 46 24 47 23 48 49 50 24 51 52 53 54 55 56 57 28 29 58 30 59 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 10 8 11 14 31 3 1 27 29 58 28 59 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 50 51 52 53 54 55 56 57 58 59 60 61 3.135 1.403 2.2637 6.5938 3.1297 5.7278 5.7436 5.801 7.464 4.895 4.8834 5.732 6.6154 4.001 6.5922 7.4755 4.001 5.801 4.895 3.135 3.135 8.3242 2.269 2.269 2.269 0.5369 3.9957 4.8618 3.1297 5.7278 5.4289 4.2741 4.6646 5.1227 5.5133 7.0193 6.2223 6.1882 6.9852 8.0848 7.6943 6.3368 6.4119 6.0101 5.2886 4.4904 3.135 8.008 8.8575 8.6404 1.732 2.579 1.732 1.959 0.2269 0 0.8469 3.9957 4.8618 1.7267 7.1307 6.6078 5.6078 11.1582 10.6582 9.6582 12.1582 2.0633 4.087 1.0433 3.5732 2.5732 1.0633 2.5532 4.1078 0.5533 2.0432 5.1078 5.1287 5.6425 3.6078 5.6078 0.5333 5.1078 4.1078 7.1078 5.1078 11.1582 10.6582 10.6582 11.1582 3.258 2.688 1.9931 1.178 0.4832 3.0235 3.0327 0.083 0.0738 1.9285 2.6234 3.775 5.0226 5.7123 6.1215 6.1123 2.9878 0 0.2171 1.0666 3.7978 7.6448 7.4178 6.5709 5.6448 4.7978 4.5709 11.7782 10.0382 10.8482 10.9682 3 8 8 8 8 8 8 10 14 14 17 20 21 23 11 17 20 21 24 23 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 466 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000000000000000000000000000000000000003C5880000000000000B10000001E00100800000C2CC19806320E83C00600880220D208008208002020000888800E8CC80D662284B11B94302A64D0118AB987B0D0B30EA0000100001840004000020000308000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5,6-dimethoxy-1-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline;fumaric acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-butenedioic acid;5,6-dimethoxy-1-[(4-methyl-1-piperazinyl)methyl]-1,2,3,4-tetrahydroisoquinoline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-but-2-enedioic acid;5,6-dimethoxy-1-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioic acid;5,6-dimethoxy-1-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioic acid;5,6-dimethoxy-1-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5,6-dimethoxy-1-[(4-methylpiperazino)methyl]-1,2,3,4-tetrahydroisoquinoline;fumaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H27N3O2.C4H4O4/c1-19-8-10-20(11-9-19)12-15-13-4-5-16(21-2)17(22-3)14(13)6-7-18-15;5-3(6)1-2-4(7)8/h4-5,15,18H,6-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GVJVANJXHMEGHR-WLHGVMLRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.22128572 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H31N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CCN(CC1)CC2C3=C(CCN2)C(=C(C=C3)OC)OC.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CCN(CC1)CC2C3=C(CCN2)C(=C(C=C3)OC)OC.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.22128572 30 1 0 1 1 1 0 0 2 -1