4205 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 7 7 7 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 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 4 6 9 5 7 13 9 20 5 8 21 22 23 7 24 25 26 27 10 14 12 11 15 12 28 29 16 30 31 32 17 33 18 34 19 35 18 36 37 20 38 39 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 4 1 5 8 21 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 4.5438 2.843 6.1973 3.6428 2.7732 4.6376 3.7815 3.4203 5.4447 4.0438 5.0438 5.6673 2.0146 2.388 3.6782 6.6578 2 2.6494 7.4268 7.195 3.0674 2.5255 2.1708 4.8984 5.2364 3.4209 4.2167 5.6024 4.9058 1.6674 1.501 2.3619 2.0071 4.0704 6.7887 1.3866 2.4252 8.0185 7.6478 -0.7951 -1.974 -1.0814 -0.3612 -0.9347 -1.8325 -2.4259 0.6137 -0.3612 1.3955 1.3955 0.6137 -2.5341 0.753 2.3709 0.936 1.7197 2.5341 0.2334 -0.7821 -0.1303 -0.3663 -1.0815 -2.395 -1.6718 -2.9302 -2.8675 1.6645 2 -2.0205 -2.8814 -3.0477 0.2639 2.8511 1.542 1.8098 3.1121 0.4185 -1.2055 8 8 3 8 8 8 8 8 8 8 8 8 8 3 3 4 8 8 9 10 12 14 15 16 17 19 9 20 5 10 14 12 15 16 17 18 19 18 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 345 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B00000000000000000000000000000000000000003C588000058000000001C000001C00000000000C28C11A043FB093081000A0023267640082802931022009D8203864988860E2C09991942008688002C8C8271080C00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2,5,19-triazatetracyclo[13.4.0.0<SUP>2,7</SUP>.0<SUP>8,13</SUP>]nonadeca-1(15),8,10,12,16,18-hexaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RONZAEMNMFQXRA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 265.157897619 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H19N3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 265.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 265.157897619 20 1 0 1 0 0 0 0 1 1