20957179 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 7 7 7 7 7 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 24 25 26 26 26 27 27 27 29 30 31 31 31 11 16 11 17 25 14 15 18 19 20 24 21 22 25 8 18 28 29 10 28 29 12 13 14 32 33 15 34 35 36 37 38 39 17 40 41 42 43 23 21 44 45 22 46 47 48 49 50 51 30 52 31 53 54 26 27 55 56 28 57 58 30 59 60 61 62 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 11.0639 11.0639 5.9277 8.4762 2.7443 4.2329 6.9762 5.9761 4.4013 4.5043 10.4762 9.9762 9.9762 8.9762 8.9762 12.015 12.015 7.4762 3.6948 2.5381 4.4391 3.2824 6.9762 2 4.9772 4.771 5.5153 5.3091 5.4761 5.9761 2.2062 10.5588 9.8685 9.8685 10.5588 9.0838 8.3936 8.3936 9.0838 12.1439 12.6316 12.6316 12.1439 4.1827 3.4028 1.9628 2.2104 5.0144 4.7668 2.7945 3.5744 7.2862 1.4247 1.6724 4.1957 4.4434 6.0905 5.8429 5.6662 2.8129 2.3341 1.5996 -4.3149 -2.6969 1.0327 -3.5059 2.7256 1.3899 -2.6398 -2.6398 -2.308 -3.2967 -3.5059 -2.6398 -4.3719 -2.6398 -4.3719 -4.0059 -3.0059 -3.5059 3.0362 1.747 2.3684 1.0792 -4.3719 3.3934 0.722 -0.2565 -0.9243 -1.9028 -3.5059 -4.3719 4.3719 -2.4278 -2.0293 -4.9825 -4.584 -2.0293 -2.4278 -4.584 -4.9825 -4.6123 -3.9411 -3.0707 -2.3994 3.4188 3.5831 1.9783 1.2207 2.1371 2.8947 0.6966 0.5323 -4.9088 3.6247 2.867 -0.0252 -0.7828 -1.1556 -0.398 -4.9088 4.244 4.9786 4.4998 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 10 18 23 29 8 18 28 29 10 28 29 23 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 614 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371E07BB0000000000000000000000000000001624000002C58B000000000005801E000001E00080000000804E1930633B89F081400AA002372740092842B2102A01D9821386498996892408881368008420E02C640201400000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethyl-1-piperazinyl)-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazino)propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H31N7O3/c1-2-25-11-13-27(14-12-25)20(29)6-5-18-23-22-17-3-4-19(24-28(17)18)26-9-7-21(8-10-26)30-15-16-31-21/h3-4H,2,5-16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QAKGRWZGQIRCFO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.24883788 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H31N7O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C(=O)CCC2=NN=C3N2N=C(C=C3)N4CCC5(CC4)OCCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C(=O)CCC2=NN=C3N2N=C(C=C3)N4CCC5(CC4)OCCO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.24883788 31 0 0 0 0 0 0 0 1 -1