70405106 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 17 8 8 8 8 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 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 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 18 18 19 19 20 21 21 22 23 23 24 25 25 26 26 27 29 29 29 30 30 30 60 15 27 29 28 30 58 59 14 15 38 15 16 17 18 19 20 20 23 22 50 51 12 13 14 31 13 32 33 34 35 36 37 18 39 40 19 41 42 43 44 45 46 21 22 47 24 24 25 26 27 48 28 49 28 52 53 54 55 56 57 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 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 6.2235 9.2663 1.4061 1.4061 6.7235 10.1324 8.4003 6.6682 4.9362 4.9362 11.8644 12.8644 12.3644 10.9984 9.2663 8.4003 7.5343 7.5343 6.6682 5.8022 5.8022 4.9362 4.0702 4.0702 3.1762 3.1762 2.2702 2.2702 1.4099 0.5381 11.426 12.9721 13.447 12.8393 11.8895 10.5998 11.3969 10.1324 9.0109 8.6124 7.1358 7.9328 7.9328 7.1358 6.0577 6.4562 6.3392 3.1834 3.1834 5.4731 4.3993 0.7899 1.4123 2.0299 0.2302 0 0.8461 7.2604 6.1866 7.2235 0 2.5168 4.9926 7.0409 10.3402 4.0168 4.0168 5.0168 5.0168 8.0168 4.0168 4.0168 4.8828 3.5168 3.5168 5.0168 3.5168 5.5168 4.0168 5.5168 6.5168 7.0168 5.5168 6.5168 4.9821 7.0514 5.496 6.5376 3.9926 6.5443 4.4552 3.4062 4.2288 5.2813 5.2813 3.0418 3.0418 4.6368 4.9091 5.5994 3.0418 3.0418 5.9917 5.9917 4.1245 3.4342 6.8268 4.3622 7.6714 8.3268 8.3268 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 9 9 20 21 22 23 23 24 25 26 27 20 23 21 22 24 24 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 538 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000400000000000000000018000000000000003C5880000000000000B1F000001E00100800000D0CC19E0633F6F3C81400A803266274008288292122200198A03EEC988D66E2C4F8DB94342A6ED61BCAE827B0D0B30E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-amino-6,7-dimethoxy-2-quinolyl)-N-(cyclopropylmethyl)piperazine-1-carboxamide;hydrate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-amino-6,7-dimethoxy-2-quinolinyl)-N-(cyclopropylmethyl)-1-piperazinecarboxamide;hydrate;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-amino-6,7-dimethoxyquinolin-2-yl)-<I>N</I>-(cyclopropylmethyl)piperazine-1-carboxamide;hydrate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-amino-6,7-dimethoxyquinolin-2-yl)-N-(cyclopropylmethyl)piperazine-1-carboxamide;hydrate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-azanyl-6,7-dimethoxy-quinolin-2-yl)-N-(cyclopropylmethyl)piperazine-1-carboxamide;hydrate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-amino-6,7-dimethoxy-2-quinolyl)-N-(cyclopropylmethyl)piperazine-1-carboxamide;hydrate;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H27N5O3.ClH.H2O/c1-27-17-9-14-15(21)10-19(23-16(14)11-18(17)28-2)24-5-7-25(8-6-24)20(26)22-12-13-3-4-13;;/h9-11,13H,3-8,12H2,1-2H3,(H2,21,23)(H,22,26);1H;1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OTSIPMZZLWLORU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.1986321 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H30ClN5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=CC(=N2)N3CCN(CC3)C(=O)NCC4CC4)N)OC.O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=CC(=N2)N3CCN(CC3)C(=O)NCC4CC4)N)OC.O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.1986321 30 0 0 0 0 0 0 0 3 -1