648222 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 8 8 8 8 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 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 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 9 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 22 24 25 25 26 26 27 29 29 30 30 31 31 32 24 32 27 30 28 30 23 7 11 13 12 14 18 10 10 13 22 23 49 15 16 17 13 33 34 19 35 36 37 38 39 40 41 42 43 44 45 24 46 47 21 23 21 22 25 48 26 29 27 50 28 51 28 31 52 53 54 32 55 56 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 2 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 2 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 7.5102 11.1656 11.1656 5.8232 3.1831 5.8271 2.5111 3.9867 7.5934 3.0078 2.9789 4.963 4.095 5.8232 2.7748 3.9579 2 6.695 6.6873 8.4873 7.5934 8.4873 6.6873 6.6989 9.3534 9.3534 10.2194 10.2194 5.8922 11.7492 6.2048 7.2048 4.5663 5.3634 5.6089 5.2131 2.1679 2.6482 3.3818 3.8313 4.5648 4.0844 2.1266 1.3931 1.8734 7.306 6.9048 7.6006 7.6006 9.3534 9.3534 5.3018 12.2101 12.2101 5.8423 7.5712 -2.402 0.8987 2.5082 2.7276 -0.7376 -0.3207 0.003 0.6668 2.7381 0.8709 -1.7166 -0.824 -0.3274 0.6793 -2.6955 -1.9207 -1.5124 -0.8173 1.1826 1.2035 0.6688 2.2035 2.2243 -1.8173 0.7035 2.7035 1.2035 2.2035 -2.4082 1.7035 -3.3581 -3.3542 -1.3005 -1.2974 1.2611 0.5693 -2.5689 -3.3024 -2.8221 -2.5276 -2.0473 -1.3138 -0.9055 -1.3858 -2.1194 -0.9226 -0.2339 0.0488 3.3581 0.0835 3.3235 -2.2189 1.2887 2.1182 -3.8611 -3.8544 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 8 8 9 9 19 19 20 20 20 22 24 25 26 27 29 31 24 32 7 13 10 10 13 22 23 21 23 21 22 25 26 29 27 28 28 31 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 728 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80000000000000000000000000000016244800030400000000000004881F000001E00180000000C8CE19B0733DE87C80440AA02AF72F4008208032522801D88019EECC89F663AC4FDBBB7392AE6D41BDEE987B8D1130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[(1-tert-butyltetrazol-5-yl)methyl-(2-furylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[(1-tert-butyl-5-tetrazolyl)methyl-(2-furanylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[(1-<I>tert</I>-butyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-5<I>H</I>-[1,3]dioxolo[4,5-g]quinolin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[(1-tert-butyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[(1-tert-butyl-1,2,3,4-tetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[(1-tert-butyltetrazol-5-yl)methyl-(2-furfuryl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24N6O4/c1-22(2,3)28-20(24-25-26-28)12-27(11-16-5-4-6-30-16)10-15-7-14-8-18-19(32-13-31-18)9-17(14)23-21(15)29/h4-9H,10-13H2,1-3H3,(H,23,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PNECGUUYYFRKDY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.18590327 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)N1C(=NN=N1)CN(CC2=CC=CO2)CC3=CC4=CC5=C(C=C4NC3=O)OCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)N1C(=NN=N1)CN(CC2=CC=CO2)CC3=CC4=CC5=C(C=C4NC3=O)OCO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.18590327 32 0 0 0 0 0 0 0 1 -1