197771 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 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 17 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 24 25 16 24 16 6 9 13 11 19 39 6 8 11 16 10 26 8 9 12 27 28 29 30 31 12 17 14 32 15 33 34 15 18 35 36 20 37 38 19 21 22 40 41 42 23 43 25 44 25 45 46 47 48 49 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 5 6 11 8 16 2 1 6 3 5 10 26 1 1 7 8 12 9 27 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 6.5824 4.8506 5.6708 5.0349 6.0718 6.2943 7.8221 6.8244 7.3751 7.2848 5.1708 8.0538 4.6708 4.2699 4.0474 5.8493 7.4961 3.5848 4.0566 8.4482 2.5503 3.5267 2 6.3598 2.4915 6.4835 8.0371 6.3254 7.1015 7.993 7.4329 8.6456 4.8088 4.1123 3.6608 3.4888 7.4119 6.8765 5.4822 8.6378 9.0385 8.2586 2.2624 3.8272 1.3803 5.7554 6.2219 6.9643 2.168 -1.6303 -0.9002 1.7815 -1.3938 0.0248 0.9997 -0.3961 -0.6954 1.3137 1.322 -0.4091 0.6195 1.7815 0.0248 0.9997 -0.9502 2.2995 -0.6955 -1.5705 2.6053 -0.6495 -2.4601 -1.5266 -2.6053 -2.438 1.8284 -1.2184 -1.0634 -1.25 1.364 1.931 0.8045 2.386 2.0505 1.4844 0.7307 2.9137 2.3232 -1.8231 2.0149 2.7948 3.1956 -0.1004 -3.0024 -1.5062 -2.4673 -3.2097 -2.7432 -2.967 8 8 5 5 5 8 8 8 8 8 8 8 8 4 4 5 6 7 11 14 18 18 19 21 22 23 11 19 16 26 27 14 18 19 21 22 23 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 603 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 00000371E07B30000000000000000000000000000001600000003C4081000580000058B1F000001E00100000000F28C19E0632C8F3C99400A80324F24C008280202102200899213864980820FAC0D59184200866D001C8C80798D9F28F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,15S,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,15S,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1<I>R</I>,15<I>S</I>,18<I>R</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),4,6,8,16-pentaene-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,15S,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,15S,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,15S,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24N2O2/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/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19-,21+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CMKFQVZJOWHHDV-DYHNYNMBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.183778013 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H24N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C[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 2021.10.14 336.183778013 25 3 3 0 0 0 0 0 1 -1