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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 9 10 11 14 43 1 1 10 1 12 9 44 2 1 13 6 23 24 49 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 6.6115 6.8186 8.6774 12.2991 13.2789 7.1938 8.9856 5.0363 8.3186 7.6115 8.0598 7.9942 7.4526 9.2846 5.2455 6.1115 4.3795 6.1115 4.3795 3.6425 5.2455 4.0476 8.4185 6.7455 9.3683 9.5944 5.7041 3.4695 2.6144 5.2616 3.4527 10.3598 3.4614 2 4.3635 2.422 10.7425 10.9685 11.7339 11.96 12.3427 13.252 8.4791 7.2671 8.2203 8.6798 8.0212 7.3889 6.8537 9.445 9.8834 9.1241 5.8015 6.6485 9.0362 8.4726 6.3071 6.3071 7.1839 9.3954 8.763 9.1025 9.9718 10.0863 5.2427 6.1182 6.1656 2.9362 2.3683 5.802 3.7119 2.9233 1.3836 4.3659 2.0599 9.2762 10.365 10.7313 12.3374 13.8701 13.3651 0.2716 -0.8873 -4.0921 4.2526 2.9757 -1.9014 1.326 -3.0663 -0.4355 0.2716 -1.4014 1.1955 -2.8674 -0.1767 -2.0944 -1.5944 -1.5944 -0.5944 -0.5944 -2.2615 -0.0944 -3.1693 -3.1262 -3.5745 2.2499 0.5326 -3.8106 -0.0876 -2.1383 0.9471 -4.0168 2.3804 0.954 -2.9718 1.4748 -3.9174 3.3043 1.587 3.4348 1.7176 2.6414 3.9694 0.1634 0.7871 -2.0003 -1.4014 1.8149 1.3297 -2.7069 -0.7756 -0.0162 0.4222 -1.1314 -0.9044 -3.0722 -2.5086 -3.1361 -4.0129 -4.0129 2.8693 2.3841 0.1552 0.0408 0.9101 -4.2246 -4.272 -3.3965 -0.4038 -1.5692 1.2508 -4.58 1.2619 -2.9052 2.0948 -4.4207 -4.2526 3.7962 1.0142 1.2257 3.921 4.579 8 8 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 13 15 17 19 19 20 20 21 22 28 29 30 31 32 32 33 34 37 38 39 40 15 22 14 12 24 17 20 21 28 22 29 30 31 33 34 35 36 37 38 35 36 39 40 41 41 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 906 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000001624000003060C000000000005801F400001E00000800000D3CE19E0732CEF30C1600A8032572540082882027222008D821BEECD81F76F2C4B5BBB7712A66C611DEE907B8D9F39EA0000100001240004000020000248000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10R,11R)-10-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10R,11R)-10-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10<I>R</I>,11<I>R</I>)-10-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-13-[(2<I>R</I>)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.0<SUP>2,7</SUP>.0<SUP>17,22</SUP>]docosa-1(15),2,4,6,17,19,21-heptaen-14-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10R,11R)-10-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10R,11R)-10-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-11,16-dimethyl-13-[(2R)-1-oxidanylpropan-2-yl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10R,11R)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-10-[[methyl(piperonyl)amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H39N3O5/c1-22-16-37(23(2)19-38)34(39)33-32(27-11-7-8-12-28(27)36(33)4)26-10-6-5-9-25(26)20-40-31(22)18-35(3)17-24-13-14-29-30(15-24)42-21-41-29/h5-15,22-23,31,38H,16-21H2,1-4H3/t22-,23-,31+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RQFWHIVKBRAAON-PKIAKLFDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.28897135 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H39N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C3=CC=CC=C3COC1CN(C)CC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6N2C)C(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6N2C)[C@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.28897135 42 3 3 0 0 0 0 0 1 -1