146222 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 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 6 7 8 8 11 12 9 10 33 5 8 12 9 25 26 10 27 28 29 30 31 32 13 17 15 14 18 16 34 35 16 19 20 21 36 22 37 23 38 24 39 22 40 41 24 42 43 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 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 5.1294 4.5438 6.5726 3.4295 2.9577 4.8906 6.0897 4.4078 5.6122 6.8113 5.4447 3.6428 5.6673 5.0438 3.4203 4.0438 6.1973 6.6578 2.388 3.6782 7.195 7.4268 2 2.6494 4.3234 4.5456 6.5901 5.8161 5.1118 5.8858 7.3786 7.1564 7.02 5.6024 4.9058 6.0524 6.7887 2.0071 4.0704 7.6478 8.0185 1.3866 2.4252 -1.5962 0.0808 -2.9808 -1.0805 -0.2056 -2.5673 -1.3174 -0.9039 -3.2596 -2.0097 0.5147 0.5147 1.4897 2.2715 1.4897 2.2715 -0.2054 1.812 1.629 3.2469 0.0939 1.1094 2.5957 3.41 -2.3169 -3.0824 -0.9514 -0.7611 -3.6256 -3.816 -2.2601 -1.4946 -3.41 2.5405 2.876 -0.8083 2.418 1.1398 3.7271 -0.3296 1.2945 2.6857 3.9881 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 11 11 13 15 15 16 17 18 19 20 21 23 8 12 5 8 12 13 17 18 16 19 20 21 22 23 24 22 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 438 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07B80000000000000000000000000000001600000003C6080000580000000B1D000001C00180000000C08C11B0431D087CC1000A2022662640092802B2102A01D88A02864988868A2C09991942008689802C8C8271080C00E80000000001200000000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-piperazin-1-yl-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1-piperazinyl)-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-piperazin-1-yl-2,4,5-triazatetracyclo[12.4.0.0<SUP>2,6</SUP>.0<SUP>7,12</SUP>]octadeca-1(18),3,5,7,9,11,14,16-octaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-piperazin-1-yl-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-piperazin-1-yl-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-piperazino-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H19N5/c1-3-7-16-14(5-1)13-15-6-2-4-8-17(15)24-18(16)21-22-19(24)23-11-9-20-10-12-23/h1-8,20H,9-13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GXFWOMYQHNODFA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.16404563 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H19N5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)C2=NN=C3N2C4=CC=CC=C4CC5=CC=CC=C53 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)C2=NN=C3N2C4=CC=CC=C4CC5=CC=CC=C53 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.16404563 24 0 0 0 0 0 0 0 1 -1