5362449 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 8 7 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 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 19 20 20 20 18 20 5 11 16 4 6 7 9 5 8 21 10 22 11 23 24 12 25 26 13 27 28 14 15 14 29 30 31 32 13 33 34 35 36 17 18 37 38 39 40 19 41 19 42 43 44 45 1 1 1 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 1 1 1 2 1 1 1 1 1 1 3 4 7 6 9 2 1 4 3 8 5 21 2 1 5 2 4 10 22 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 2.868 6.8422 6.3981 7.2641 7.2641 6.195 6.382 8.1741 5.532 6.3981 6.1114 7.28 8.1821 5.532 4.6381 7.0501 4.6381 3.732 3.732 2 8.0002 7.6891 5.6002 6.7867 5.7729 6.164 8.7858 8.3786 6.7966 5.9995 5.9198 5.5049 6.8791 7.6774 8.3957 8.7922 4.6453 7.6566 7.179 6.4436 4.6453 3.1963 2.3079 1.4619 1.6921 -0.4741 1.041 -0.4499 0.0501 1.0501 -0.08 -1.4914 -0.4568 0.0501 1.5501 0.7156 -2.0192 -1.4984 1.0501 -0.4846 2.0192 1.5848 0.0293 1.0709 0.0226 0.4751 1.7862 0.0952 0.1053 -1.3759 -2.0718 -0.5581 0.1285 2.025 2.025 1.3053 0.5867 -2.4921 -2.4951 -2.0804 -1.3876 -1.1045 1.8903 2.6256 2.1481 2.2047 1.383 0.5607 0.3305 -0.5155 5 5 5 8 8 8 8 8 8 3 4 5 9 9 14 15 17 18 7 21 22 14 15 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 370 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A20000000000000000000000000000000000000003C60C1000000160000F10000001E00000000000F2CC198063206830004008002204200000208002020000888000E08880C262284B11B84302024C01188A80790C0F00FA000010000100000D000068000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,9<I>R</I>,10<I>R</I>)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0<SUP>1,10</SUP>.0<SUP>2,7</SUP>]heptadeca-2(7),3,5-triene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MKXZASYAUGDDCJ-CGTJXYLNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.193614421 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H25NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.193614421 20 3 3 0 0 0 0 0 1 -1