10233 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 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 18 18 19 19 20 21 21 23 23 23 24 24 24 17 23 16 40 20 44 22 24 6 8 12 7 11 25 10 13 9 26 27 10 28 29 15 14 30 31 32 33 34 16 35 18 19 17 36 17 20 37 21 38 22 22 39 41 42 43 45 46 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 6 5 7 11 25 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 2 2 7.1777 8.9212 6.3981 5.492 4.5981 6.3981 5.492 4.5981 5.4804 7.2622 3.732 6.3406 3.732 2.866 2.866 6.3291 7.2124 7.1893 8.0726 8.061 2 9.793 6.0259 7.0089 6.6071 5.8856 5.0874 4.8712 5.2617 6.9501 7.7979 7.5742 3.732 3.732 5.7886 7.2196 8.6131 2 2.62 2 1.38 6.6372 10.0967 10.3334 9.4892 2.6791 0.6791 -3.3753 -2.3954 1.1583 0.6444 1.1791 2.1999 2.7138 2.1791 -0.3555 0.6549 0.6791 -0.8655 2.6791 1.1791 2.1791 -1.8654 -0.3755 -2.3754 -0.8855 -1.8854 3.6791 -1.9055 0.3293 2.0938 2.7836 3.1928 3.1836 -0.2408 -0.9356 0.1192 0.3429 1.1907 0.0591 3.2991 -2.1692 0.2444 -0.5817 0.0591 3.6791 4.2991 3.6791 -3.6791 -2.446 -1.6017 -1.365 3 8 8 8 8 8 8 8 8 8 8 8 8 6 7 7 10 13 14 14 15 16 18 19 20 21 11 10 13 15 16 18 19 17 17 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 407 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A38000000000000000000000000000000000000003C6080000000000000B14000001E00000800000C2CC198063206830006008002204200008208002020000888000E8C880D262286B11B84702B64C0118BB807B0D0F30EA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1<I>H</I>-isoquinolin-7-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methoxy-1-[(4-methoxy-3-oxidanyl-phenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hydroxy-4-methoxy-benzyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BHLYRWXGMIUIHG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.16270821 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H23NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 62.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.16270821 24 1 0 1 0 0 0 0 1 -1