10070278 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 56 57 58 59 60 61 62 8 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 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 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 25 26 26 27 28 28 28 29 29 30 30 30 17 25 17 21 28 29 30 7 13 15 14 22 46 8 10 31 11 14 17 11 12 13 32 12 16 33 34 35 36 37 38 39 18 19 40 41 21 42 43 19 20 44 45 22 23 47 48 24 26 49 27 50 29 51 52 27 53 54 55 56 57 58 59 60 61 62 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 7 5 8 10 31 3 1 8 7 11 14 17 1 1 9 11 12 13 32 3 1 10 7 16 12 33 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 52 53 54 55 56 57 58 59 60 61 62 6.5824 4.8506 8.6594 6.8704 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 9.6115 7.0929 7.6034 6.7521 8.2749 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 8.5324 9.0677 2.2624 3.8272 5.7885 6.0235 1.3803 2.168 9.8011 10.2018 9.4219 7.6642 7.4293 7.1817 8.0579 8.0251 -1.1043 -0.3742 4.1087 -3.7343 2.3076 -0.8678 1.5257 0.5508 0.13 1.8481 -0.1694 1.1455 1.8398 0.1169 2.3076 2.8255 -0.4241 0.5508 1.5257 -0.1695 3.1313 -1.0445 -0.1235 -1.9341 -2.0792 -1.0006 -1.912 4.4145 -2.7594 -4.4145 1.1075 -0.2935 2.2636 -0.5374 -0.724 0.9061 1.668 1.89 2.4571 2.912 2.5766 3.4398 2.8492 2.0105 1.2567 -1.297 2.517 3.1075 0.4256 -2.4763 -1.8384 -2.6 -0.9802 -2.4409 3.8242 4.6041 5.0048 -3.0002 -2.2386 -4.869 -4.8362 -3.96 8 8 3 6 3 5 8 8 8 8 8 8 8 8 6 6 7 8 9 10 14 18 20 20 22 23 24 26 14 22 5 17 12 16 18 20 22 23 24 26 27 27 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 630 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000000001600000003C7881000580000058B1F000001E00100000000F28E19E0632C8F3C99400A80324F24C008280202102200899213864980920FAC0D59186200866D001CAC807B8D9F28F80000000000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methoxyethyl (1S,17R)-17-(2-methoxyethyl)-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 2021.05.07 (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid 2-methoxyethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methoxyethyl (1<I>S</I>,17<I>R</I>)-17-(2-methoxyethyl)-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 2021.05.07 2-methoxyethyl (1S,17R)-17-(2-methoxyethyl)-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 2021.05.07 2-methoxyethyl (1S,17R)-17-(2-methoxyethyl)-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 2021.05.07 (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid 2-methoxyethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H32N2O4/c1-28-10-8-17-13-16-14-24(23(27)30-12-11-29-2)21-19(7-9-26(15-16)22(17)24)18-5-3-4-6-20(18)25-21/h3-6,16-17,22,25H,7-15H2,1-2H3/t16?,17-,22?,24+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OLFXZBDPKBSIPG-XOTQYVTCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.23620751 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H32N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OCCOC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCC[C@H]1CC2C[C@@]3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OCCOC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.23620751 30 4 2 2 0 0 0 0 1 -1