69970890 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 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 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 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 15 16 18 18 19 19 20 20 21 21 22 22 23 24 24 24 25 25 25 16 24 17 25 4 6 10 5 8 26 7 27 28 9 11 9 13 15 29 30 14 12 31 12 32 18 16 33 17 34 35 36 37 17 19 20 21 38 22 39 23 40 23 41 42 43 44 45 46 47 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 4 3 5 8 26 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 48 10.0479 8.274 6.5298 7.3958 8.2619 6.5298 8.2619 7.3958 7.3958 5.5836 5.5836 5 9.1719 7.3798 8.2619 9.1799 8.2778 4 3.5 3.5 2.5 2.5 2 10.9119 7.406 6.8589 8.4739 8.8725 6.7853 7.1838 5.391 5.391 9.7052 6.8393 7.9519 8.7988 8.5719 3.81 3.81 2.19 2.19 1.38 10.5999 11.4477 11.224 7.714 6.8679 7.0981 1.7622 2.7863 -1.283 -1.783 -1.283 -0.283 -0.283 -2.783 0.217 -1.5877 0.0218 -0.783 0.2239 1.2586 -3.283 1.2655 1.7863 -0.783 0.0831 -1.649 0.0831 -1.649 -0.783 1.2588 3.283 -2.093 -1.8656 -1.1753 -2.6753 -3.3656 -2.177 0.6111 -0.0923 1.5623 -3.8199 -3.593 -2.746 0.62 -2.1859 0.62 -2.1859 -0.783 0.7231 0.9467 1.7946 3.8211 3.5909 2.7448 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 6 7 7 9 10 11 13 14 16 18 18 19 20 21 22 6 10 8 11 9 13 14 12 12 16 17 17 19 20 21 22 23 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 436 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30000000000000000000000000000001600000003C6080000000000058B1D000001E00000000000C2CC19E063E86930C1400A0033467440082882031222008D8203EEC980D26E2C4B19B84302A64C011CAE807B0D0F30EA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-8,9-dimethoxy-2-phenyl-5,6-dihydropyrrol[2,1-a]isoquinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23NO2/c1-4-18-10-16-12-21(24-2)22(25-3)13-19(16)20-11-17(14-23(18)20)15-8-6-5-7-9-15/h5-9,11-14,18H,4,10H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OPFVRJMETMRDRV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.172878976 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1CC2=CC(=C(C=C2C3=CC(=CN13)C4=CC=CC=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1CC2=CC(=C(C=C2C3=CC(=CN13)C4=CC=CC=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.172878976 25 1 0 1 0 0 0 0 1 -1