9867770 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 8 8 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 16 16 17 18 19 19 21 22 22 22 23 23 25 25 25 26 26 27 28 29 29 30 31 31 32 32 32 12 13 18 32 26 31 28 31 20 24 11 20 42 22 24 50 10 12 33 34 15 35 36 13 14 37 38 18 17 19 25 39 40 17 20 24 41 21 21 43 44 23 45 46 27 29 47 48 49 27 28 51 30 30 52 53 54 55 56 57 58 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 4.6497 2.868 10.5992 9.2053 8.1301 8.9962 6.3981 8.1301 3.801 2.9409 5.532 3.7895 4.6381 5.532 2.9524 7.2641 6.3981 3.732 4.6381 7.2641 3.732 8.9962 8.9962 8.1301 2.0922 9.8622 9.8622 8.9962 8.1301 8.1301 10.1941 2 4.0198 4.4103 2.7221 2.3316 3.5707 3.1802 3.1712 3.5617 6.3981 6.3981 4.6453 3.1963 9.2082 9.6067 1.776 1.5589 2.4084 7.5932 10.3991 7.5932 7.5932 10.7837 10.0653 2.3079 1.4619 1.6921 -2.5398 -1.5294 5.1618 5.9666 -1.5052 -0.0052 -1.5052 1.4948 -4.0497 -4.5597 -1.0052 -3.0498 -1.5399 -0.0052 -5.5597 -0.0052 0.4948 -1.026 0.5294 -1.0052 0.0156 1.9948 2.9948 0.4948 -6.0696 4.4948 3.4948 4.9948 3.4948 4.4948 6.0696 -1.0327 -4.6299 -3.935 -3.9796 -4.6744 -2.4697 -3.1645 -6.1398 -5.4449 1.1148 -2.1252 1.1494 0.3276 1.4122 2.1024 -5.5363 -6.3858 -6.603 1.8048 3.1848 3.1848 4.8048 6.2614 6.6761 -0.4946 -0.7248 -1.5708 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 11 11 13 14 14 16 16 18 19 23 23 26 26 28 29 11 20 13 14 18 17 19 17 20 21 21 27 29 27 28 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 698 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800000000000000000000000000000120000000306080000000000048814000001E00100000000C0CE1980732CE82C004008802255250008208002120000888810FCCC81F262ACCF19BA7382AE6C619DEE987B0D0130E2000010200025000400002040004A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxy-1<I>H</I>-quinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxidanylidene-8-pentoxy-1H-quinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-amoxy-2-keto-7-methoxy-N-piperonyl-1H-quinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H26N2O6/c1-3-4-5-10-30-22-19(29-2)9-7-16-12-17(24(28)26-21(16)22)23(27)25-13-15-6-8-18-20(11-15)32-14-31-18/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,25,27)(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GRAJFFFXJYFVOC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.17908655 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H26N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCOC1=C(C=CC2=C1NC(=O)C(=C2)C(=O)NCC3=CC4=C(C=C3)OCO4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCOC1=C(C=CC2=C1NC(=O)C(=C2)C(=O)NCC3=CC4=C(C=C3)OCO4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.17908655 32 0 0 0 0 0 0 0 1 -1