70405343 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 17 8 8 8 8 8 8 7 7 7 7 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 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 18 18 19 19 19 20 20 21 22 22 23 24 24 24 25 25 25 26 26 27 27 28 30 30 30 31 31 31 62 17 20 17 19 53 28 30 29 31 60 61 12 13 16 14 15 17 16 22 21 51 52 14 32 33 15 34 35 36 37 38 39 18 21 40 20 24 25 41 42 23 23 26 27 43 44 45 46 47 48 28 49 29 50 29 54 55 56 57 58 59 1 1 1 2 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 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 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 6.1337 10.1324 9.2663 12.7304 1.4061 1.4061 6.6337 6.6682 8.4003 4.9362 4.9362 7.5343 6.6682 8.4003 7.5343 5.8022 9.2663 5.8022 11.8644 10.9984 4.9362 4.0702 4.0702 12.3644 11.3644 3.1762 3.1762 2.2702 2.2702 1.4099 0.5381 7.9328 7.1358 6.0577 6.4562 9.0109 8.6124 7.1358 7.9328 6.3392 10.5998 11.3969 11.8275 12.6744 12.9013 11.9013 11.0544 10.8275 3.1834 3.1834 5.4731 4.3993 13.2674 0.7899 1.4123 2.0299 0.2302 0 0.8461 7.1706 6.0968 7.1337 0 4.0168 2.5168 4.5168 4.9926 7.0409 10.3402 5.0168 4.0168 5.0168 8.0168 5.5168 4.0168 5.0168 3.5168 5.5168 3.5168 6.5168 4.0168 3.5168 7.0168 5.5168 6.5168 3.1508 4.8828 4.9821 7.0514 5.496 6.5376 3.9926 6.5443 5.9917 5.9917 4.1245 3.4342 4.9091 5.5994 3.0418 3.0418 6.8268 3.0418 3.0418 2.8408 2.6138 3.4608 5.1928 5.4197 4.5728 4.3622 7.6714 8.3268 8.3268 4.2068 3.9902 3.3726 3.995 7.0824 6.2364 6.0062 10.6502 10.6502 0 8 8 8 8 8 8 8 8 8 8 8 10 10 16 18 21 22 22 23 26 27 28 16 22 18 21 23 23 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB8000400000000000000000000000000000000003C5880000000000000B1F000001E00100800000C4CE19E0633FEF3481600A80326627C008288292122200198203EEC988D66E2C4F8DB9C342A6ED61BCBE827B0D0B30E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-hydroxy-2-methyl-propyl) 4-(4-amino-6,7-dimethoxy-2-quinolyl)piperazine-1-carboxylate;hydrate;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-amino-6,7-dimethoxy-2-quinolinyl)-1-piperazinecarboxylic acid (2-hydroxy-2-methylpropyl) ester;hydrate;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-methyl-2-oxidanyl-propyl) 4-(4-azanyl-6,7-dimethoxy-quinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-amino-6,7-dimethoxy-2-quinolyl)piperazine-1-carboxylic acid (2-hydroxy-2-methyl-propyl) ester;hydrate;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H28N4O5.ClH.H2O/c1-20(2,26)12-29-19(25)24-7-5-23(6-8-24)18-10-14(21)13-9-16(27-3)17(28-4)11-15(13)22-18;;/h9-11,26H,5-8,12H2,1-4H3,(H2,21,22);1H;1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YEAMZCDTHCWPKI-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.1932124 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H31ClN4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(COC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=C2)N)OC)OC)O.O.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(COC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=C2)N)OC)OC)O.O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.1932124 31 0 0 0 0 0 0 0 3 -1