442136 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 7 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 21 23 23 23 22 23 4 10 12 11 18 40 5 7 24 8 11 25 8 9 10 26 9 13 27 28 29 30 31 32 33 14 15 34 35 17 36 37 15 16 38 39 18 19 41 42 43 20 21 44 22 45 22 46 47 48 49 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 4 2 7 5 24 2 1 5 4 8 11 25 1 1 6 8 10 9 26 2 1 7 4 13 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 2.9997 6.7007 6.0647 7.3242 7.1017 8.852 8.3147 7.8543 9.0837 8.405 6.2007 5.7007 8.526 5.2998 5.0772 4.6147 9.4781 5.0865 3.5802 4.5566 3.0299 3.5214 2 7.5134 6.9126 9.0669 8.9054 7.3553 8.1314 9.6557 9.4174 9.0229 8.4628 5.8387 5.1421 8.4418 7.9064 4.6907 4.5186 6.5121 9.6676 10.0684 9.2885 3.2923 4.8571 2.4102 2.0156 1.3802 1.9844 -2.9482 2.1245 -1.0509 1.3426 0.3677 -0.0531 1.665 -0.3525 0.9624 1.6567 -0.0662 2.1245 2.6424 0.3677 1.3426 -0.3526 2.9482 -1.2276 -0.3065 -2.1172 -1.1836 -2.095 -2.923 2.1713 -0.461 -0.8755 1.8534 -0.7204 -0.9071 0.723 1.4849 1.707 2.274 2.7289 2.3935 3.2567 2.6662 1.8274 1.0736 -1.4801 2.3579 3.1378 3.5385 0.2425 -2.6594 -1.1632 -2.3032 -2.9074 -3.5428 8 8 6 6 6 5 8 8 8 8 8 8 8 8 3 3 4 5 6 7 11 14 16 16 18 19 20 21 11 18 24 25 26 13 14 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 455 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000001600000003C7881000580000058B1F000001E00100000000D2CC19E0632C6F3C99400A003246244008288202122200899203E6C980C26E2C4F19B84302866D019C8E80790D0F30EA0000002000200005000040400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,15S,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,15S,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,15<I>S</I>,17<I>S</I>,18<I>S</I>)-17-ethyl-6-methoxy-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(9),5,7-tetraene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,15S,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,15S,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,15S,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UCIDWKVIQZIKEK-NXWOVTFFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.204513457 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H26N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 28.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.204513457 23 4 4 0 0 0 0 0 1 -1