646306 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 63 64 65 66 67 68 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 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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 23 23 24 24 24 25 25 27 27 28 29 29 30 30 31 33 33 33 34 34 34 26 31 33 32 34 10 14 24 6 11 22 8 8 22 26 28 60 12 13 35 15 16 36 17 37 38 18 39 40 22 23 41 20 42 43 21 44 45 19 46 47 19 48 49 50 51 21 52 53 54 55 25 26 56 57 58 27 59 28 29 30 31 61 32 62 32 63 64 65 66 67 68 2 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 14 4 22 23 41 3 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 63 64 65 66 67 68 7.2622 2 2 8.1282 6.4532 6.7622 8.0712 7.7622 5.5301 8.9942 5.475 9.8602 8.9942 7.2622 5.0683 4.7319 10.7263 9.8602 10.7263 4.0738 3.8658 7.2622 6.3961 8.1282 5.5301 6.3961 4.6641 4.6641 3.7702 3.7702 2.8641 2.8641 2.0038 2.0038 8.4573 5.8652 9.4617 10.2588 8.7822 8.3836 7.2622 5.6579 4.9394 4.3674 5.1926 10.9383 11.3369 10.2588 9.4617 11.3369 10.9383 4.0738 3.4572 3.2762 3.6136 7.5082 8.1282 8.7482 5.5301 5.5301 3.7773 3.7773 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 -1.8426 0.1816 -1.8667 -0.3426 1.7452 2.6963 1.7452 2.6963 -1.8426 0.1574 1.9532 -0.3426 1.1574 0.1574 2.8667 1.284 0.1574 1.6574 1.1574 2.7622 1.784 1.1574 -0.3426 -1.3426 0.1574 -1.3426 -0.3426 -1.3426 0.1921 -1.8772 -0.3217 -1.3634 1.1816 -2.8667 0.4674 2.435 -0.8175 -0.8175 1.7401 1.0498 -0.4626 3.0583 3.4732 0.7824 0.8692 -0.4252 0.2651 2.1324 2.1324 1.0498 1.7401 3.3822 2.8271 1.9757 1.2177 -1.3426 -1.9626 -1.3426 0.7774 -2.4625 0.8121 -2.4972 1.1792 1.8016 1.184 -2.8691 -3.4867 -2.8643 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 5 5 6 7 7 9 9 14 23 23 25 27 27 28 29 30 31 6 22 8 8 22 26 28 4 25 26 27 28 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 738 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 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 00000371F07BB0000000000000000000000000000001E200000030608000000000000081C000001E00180000000C2CC19B0633D687C80400AA022772740082080321A28015C8013EECC88D663AC4F99B94302A66D41BCAE987B4D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[cyclohexyl(methyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[cyclohexyl(methyl)amino]-(1-cyclopentyl-5-tetrazolyl)methyl]-6,7-dimethoxy-1H-quinolin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[cyclohexyl(methyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1<I>H</I>-quinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[cyclohexyl(methyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[cyclohexyl(methyl)amino]-(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[cyclohexyl(methyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H34N6O3/c1-30(17-9-5-4-6-10-17)23(24-27-28-29-31(24)18-11-7-8-12-18)19-13-16-14-21(33-2)22(34-3)15-20(16)26-25(19)32/h13-15,17-18,23H,4-12H2,1-3H3,(H,26,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NBOKFGRVUHMWFU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.26923897 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H34N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1CCCCC1)C(C2=CC3=CC(=C(C=C3NC2=O)OC)OC)C4=NN=NN4C5CCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1CCCCC1)C(C2=CC3=CC(=C(C=C3NC2=O)OC)OC)C4=NN=NN4C5CCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.26923897 34 1 0 1 0 0 0 0 1 -1