70961360 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 8 8 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 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 25 25 25 26 26 26 23 25 24 26 7 12 13 14 15 16 16 18 7 8 9 27 10 11 9 28 29 30 31 32 33 34 35 36 37 14 38 39 15 40 41 42 43 44 45 17 19 46 20 21 20 47 22 23 48 24 49 24 50 51 52 53 54 55 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 1 1 1 2 1 1 2 1 1 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 2 2 8.9904 7.2622 5.492 10.7185 9.8544 11.2152 11.7185 10.3578 9.3511 8.9942 8.1224 8.1301 7.2583 6.3981 6.3981 4.5981 5.492 4.5981 3.732 3.732 2.866 2.866 2 2 10.8813 10.7387 11.6886 12.3003 11.8286 10.8935 10.6699 9.8221 8.8154 9.039 9.8869 9.6044 9.2085 7.7221 8.5191 8.5305 7.7334 6.6482 7.044 6.9338 5.4848 3.732 3.732 1.38 2 2.62 2.62 2 1.38 -0.0473 1.9527 -1.0781 -0.0714 -0.0819 -2.0848 -1.5814 -2.9527 -2.0886 -0.7173 -2.4455 -0.0781 -1.5748 0.4252 -1.0714 0.4319 1.4735 0.4527 1.9874 1.4527 -0.0473 1.9527 0.4527 1.4527 -1.0473 2.9527 -1.4865 -3.3494 -3.3531 -2.3029 -1.4785 -1.0294 -0.1816 -0.4053 -2.1335 -2.9813 -2.7576 -0.1881 0.5037 -2.0482 -2.0512 0.8986 0.9017 -0.9614 -1.6532 1.7856 2.6073 -0.6673 2.5727 -1.0473 -1.6673 -1.0473 2.9527 3.5727 2.9527 8 8 8 8 8 8 8 8 8 8 8 5 5 16 17 18 18 19 20 21 22 23 16 18 17 19 20 21 20 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 474 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371E07B30000000000000000000000018000000000000003C5880000000000000B1F000001E00000000000D8CC19E0633F6F3081400A003266264008288292122200998203EEC988D66E2C4B99B94302A6EC01BCAE827B0D0B30EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1-cyclopropyl-1-methyl-ethyl)piperazin-1-yl]-6,7-dimethoxy-quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2-cyclopropylpropan-2-yl)-1-piperazinyl]-6,7-dimethoxyquinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-6,7-dimethoxyquinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-6,7-dimethoxyquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-6,7-dimethoxy-quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1-cyclopropyl-1-methyl-ethyl)piperazino]-6,7-dimethoxy-quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H29N3O2/c1-21(2,16-6-7-16)24-11-9-23(10-12-24)20-8-5-15-13-18(25-3)19(26-4)14-17(15)22-20/h5,8,13-14,16H,6-7,9-12H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VWZNLUFQUUZHQO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 355.22597718 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H29N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 355.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C1CC1)N2CCN(CC2)C3=NC4=CC(=C(C=C4C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C1CC1)N2CCN(CC2)C3=NC4=CC(=C(C=C4C=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 355.22597718 26 0 0 0 0 0 0 0 1 -1