21598350 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 52 53 54 55 8 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 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 24 25 26 27 27 27 16 24 16 25 27 6 12 14 13 21 43 7 9 28 10 13 16 10 11 12 29 11 15 30 31 32 33 34 35 36 17 18 37 38 20 39 40 18 19 41 42 21 22 44 45 46 23 25 47 26 48 49 50 51 26 52 53 54 55 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 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 1 1 1 6 4 7 9 28 1 1 7 6 13 10 16 2 1 8 10 12 11 29 2 1 9 6 11 15 30 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 44 45 46 47 48 49 50 51 52 53 54 55 8.11 6.3782 2.5282 7.1985 6.5625 7.822 7.5995 9.3498 8.8125 8.3521 9.5815 8.9028 6.6985 6.1985 9.0238 7.377 5.7976 5.575 5.1125 9.9759 5.5843 4.078 5.0544 7.8875 3.5277 4.0192 2 8.0112 9.5647 9.4032 7.8531 8.6292 10.1535 9.9152 9.5207 8.9606 6.3365 5.6399 8.9396 8.4042 5.1885 5.0164 7.0099 10.1654 10.5662 9.7863 3.7901 5.3549 7.2831 7.7496 8.492 3.6957 1.4736 1.6725 2.5264 -1.6303 -0.9002 -1.4937 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 -2.3428 1.8284 -1.2184 1.5105 -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 -2.967 -2.0153 -2.8692 -2.6703 8 8 5 5 6 6 8 8 8 8 8 8 8 8 5 5 6 7 8 9 13 17 19 19 21 22 23 25 13 21 28 16 29 15 17 19 21 22 23 25 26 26 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 598 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001600000003C7881000580000058B1F000001E00100000000F2CC19E0632CEF3C99400A80324F24C008288202122200899213E6C980C26FAC4F59B84302866D011C8E807B8D9F38F80400100000200001080060000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1R,15S,17R,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,15S,17R,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1<I>R</I>,15<I>S</I>,17<I>R</I>,18<I>R</I>)-17-ethyl-7-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-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1R,15S,17R,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1R,15S,17R,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,15S,17R,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20+,22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MMAYTCMMKJYIAM-VQXITPLLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.20999276 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@@H]1C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.20999276 27 4 4 0 0 0 0 0 1 -1