73489 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 49 50 51 8 8 7 7 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 19 20 21 21 22 22 23 23 23 24 24 25 15 23 15 5 11 13 12 20 41 6 8 26 9 12 15 9 10 11 27 10 14 28 29 30 31 32 33 34 16 17 35 36 19 37 38 17 18 39 40 20 21 42 43 44 22 24 45 25 46 47 48 49 25 50 51 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 5 3 8 6 26 2 1 6 5 9 12 15 1 1 7 9 11 10 27 2 1 8 5 14 10 28 2 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 49 50 51 6.5824 4.8506 5.6708 5.0349 6.2943 6.0718 7.8221 7.2848 6.8244 8.0538 7.3751 5.1708 4.6708 7.4961 5.8493 4.2699 4.0474 3.5848 8.4482 4.0566 2.5503 3.5267 6.3598 2 2.4915 6.4835 8.0371 6.8247 6.3254 7.1015 8.6258 8.3875 7.993 7.4329 4.8088 4.1123 7.4119 6.8765 3.6608 3.4888 5.4822 8.6378 9.0385 8.2586 2.2624 3.8272 5.7554 6.2219 6.9643 1.3803 2.168 -1.6303 -0.9002 1.7815 -1.3938 0.9997 0.0248 -0.3961 1.322 -0.6954 0.6195 1.3137 -0.4091 1.7815 2.2995 -0.9502 0.0248 0.9997 -0.6955 2.6053 -1.5705 -0.6495 -2.4601 -2.6053 -1.5266 -2.438 1.8284 -1.2184 1.7376 -1.0634 -1.25 0.3801 1.142 1.364 1.931 2.386 2.0505 2.9137 2.3232 1.4844 0.7307 -1.8231 2.0149 2.7948 3.1956 -0.1004 -3.0024 -2.4673 -3.2097 -2.7432 -1.5062 -2.967 8 8 6 6 6 5 8 8 8 8 8 8 8 8 4 4 5 6 7 8 12 16 18 18 20 21 22 24 12 20 26 15 27 14 16 18 20 21 22 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 552 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C7881000580000058B1F000001E00100000000F28C19E0632C8F3C99400A80324F24C008280202102200899213864980820FAC0D59184200866D001C8C80798D9F28F80000000000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1S,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1<I>S</I>,15<I>S</I>,17<I>S</I>,18<I>S</I>)-17-ethyl-3,13-diazapentacyclo[13.3.1.0<SUP>2,10</SUP>.0<SUP>4,9</SUP>.0<SUP>13,18</SUP>]nonadeca-2(10),4,6,8-tetraene-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1S,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1S,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19-,21+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NVVDQMVGALBDGE-KSWFMABOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.199428076 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H26N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.199428076 25 4 4 0 0 0 0 0 1 1