10248465 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 21 22 22 23 23 24 24 24 25 25 26 27 27 27 16 24 16 20 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 23 25 46 26 47 48 49 50 26 51 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 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 6 4 7 9 28 3 1 7 6 10 13 16 1 1 8 10 11 12 29 3 1 9 6 15 11 30 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 6.5824 4.8506 8.6594 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 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 5.7554 6.2219 6.9643 1.3803 2.168 9.8011 10.2018 9.4219 -2.2719 -1.5418 2.9411 1.1399 -2.0354 0.3581 -0.6168 -1.0377 0.6804 -1.337 -0.0222 0.6721 -1.0507 1.1399 1.6579 -1.5918 -0.6168 0.3581 -1.3371 1.9636 -2.2121 -1.2911 -3.1017 -3.2469 -2.1682 -3.0796 3.2469 -0.0601 -1.4611 1.096 -1.705 -1.8916 -0.2615 0.5004 0.7224 1.2894 1.7444 1.4089 2.2721 1.6816 0.8428 0.0891 -2.4647 1.3494 1.9399 -0.742 -3.644 -3.1089 -3.8513 -3.3848 -2.1478 -3.6086 2.6566 3.4364 3.8372 8 8 3 6 3 5 8 8 8 8 8 8 8 8 5 5 6 7 8 9 13 17 19 19 21 22 23 25 13 21 4 16 11 15 17 19 21 22 23 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 584 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C7881000580000058B1F000001E00100000000F28E19E0632C8F3C99400A80324F24C008280202102200899213864980820FAC0D59184200866D001C8C807B8D9F28F80000000000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (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 2021.10.14 (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 methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (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 2021.10.14 methyl (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 2021.10.14 methyl (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 2021.10.14 (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 methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14?,15-,20?,22+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DTJQBBHYRQYDEG-YHIIEBRDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.20999276 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H28N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCC[C@H]1CC2C[C@@]3(C1N(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 54.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.20999276 27 4 2 2 0 0 0 0 1 1