50463 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 62 63 64 65 66 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 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 14 17 15 18 21 28 23 29 9 10 7 8 12 9 13 10 32 33 11 34 35 16 36 37 14 38 15 39 15 19 20 24 25 40 26 27 41 21 42 22 43 23 23 44 45 46 47 48 49 50 51 52 53 54 55 56 30 57 58 31 59 60 61 62 63 64 65 66 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 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 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 62 63 64 65 66 2.866 2.866 8.0437 9.7872 7.2641 5.4641 5.4641 6.358 6.358 7.2641 6.3465 4.5981 4.5981 3.732 3.732 7.2067 2.866 2.866 7.1951 8.0784 8.0553 8.9386 8.927 2 3.732 2 3.732 7.172 10.659 7.1604 11.5192 6.7517 5.9534 7.875 7.4732 5.7372 6.1277 4.5981 4.5981 3.403 3.403 6.6546 8.0856 9.4791 2.31 1.4631 1.69 4.042 4.269 3.422 1.69 1.4631 2.31 3.422 4.269 4.042 6.9667 6.5602 11.063 10.266 6.5404 7.1532 7.7804 11.203 12.0525 11.8353 3.0222 1.0221 -3.0323 -2.0524 1.5013 2.5222 1.5221 3.0568 0.9875 2.543 -0.0124 3.0222 1.0221 2.5222 1.5221 -0.5224 4.0222 0.0222 -1.5224 -0.0325 -2.0323 -0.5424 -1.5424 4.5222 4.5222 -0.4778 -0.4778 -3.5222 -1.5624 -4.5222 -2.0724 3.5358 3.5266 2.4369 3.1267 0.1023 -0.5926 3.6422 0.4022 3.7122 0.3322 -1.8261 0.5875 -0.2387 5.0591 4.8322 3.9852 3.9852 4.8322 5.0591 0.0591 -0.7878 -1.0148 -1.0148 -0.7878 0.0591 -2.9372 -3.6228 -1.0921 -1.0829 -4.515 -5.1421 -4.5293 -2.6057 -2.3886 -1.5391 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 12 13 14 16 16 19 20 21 22 7 12 13 14 15 15 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 564 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3800000000000000000000000000000000000000306080000000000000814000001E00000000000C1CE19806320682000400A003206204000208002020000888003688980D26A284B11B823822A4C0110AA80790D0F00EA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(3,4-diethoxyphenyl)methyl]-6,7-diisopropoxy-3,4-dihydroisoquinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-diethoxybenzyl)-6,7-diisopropoxy-3,4-dihydroisoquinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 APMMVXSVJLZZRR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 425.25660860 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H35NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 425.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 425.25660860 31 0 0 0 0 0 0 0 1 -1