654227 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 69 8 8 7 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 1 1 2 3 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 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 28 28 29 30 30 31 31 32 32 33 34 34 34 24 25 27 6 10 15 16 17 20 19 21 22 8 8 15 27 29 63 11 12 35 13 36 37 14 38 39 14 40 41 42 43 16 44 45 18 46 47 19 48 49 50 51 23 52 53 24 54 55 25 56 57 26 27 58 59 60 61 28 62 29 30 31 32 64 33 65 33 34 66 67 68 69 1 1 2 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 1 1 2 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 59 60 61 62 63 64 65 66 67 68 69 5.5301 7.2622 8.9372 7.2622 5.5301 8.6282 7.3192 7.6282 5.5301 9.8883 10.1973 10.6973 11.1973 11.5063 8.1282 8.1282 6.3961 6.3961 5.5301 7.2622 4.6641 6.3961 6.3961 4.6641 6.3961 5.5301 6.3961 4.6641 4.6641 3.7702 3.7702 2.8641 2.8641 2 9.7913 9.5908 10.2621 11.1122 10.2824 11.1325 11.8037 12.0727 11.8163 8.3402 8.7388 5.7856 6.1841 7.0067 6.6082 4.9196 5.3181 7.4742 7.8728 4.0535 4.452 6.6082 7.0067 4.452 4.0535 7.0067 6.6082 5.5301 5.5301 3.7773 3.7773 2.3284 2.3121 1.4643 1.6879 4.31 -3.69 1.3978 -0.69 2.31 2.3488 1.3978 2.3488 -3.69 1.0888 0.1377 1.6766 0.1377 1.0888 0.81 -0.19 -0.19 0.81 1.31 -1.69 2.81 2.81 -2.19 3.81 3.81 -1.69 -3.19 -2.19 -3.19 -1.6553 -3.7247 -2.1692 -3.2108 -1.6658 1.7011 0.0088 -0.4789 2.1373 2.1373 -0.4789 0.0088 0.8366 1.6257 -0.7726 -0.0823 -0.0823 -0.7726 0.7023 1.3926 1.4177 0.7274 -2.2726 -1.5823 2.9177 2.2274 2.2274 2.9177 4.3926 3.7023 3.7023 4.3926 -1.07 -4.31 -1.0354 -4.3446 -3.5229 -1.1301 -1.3538 -2.2016 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 7 7 9 9 23 23 26 28 28 29 30 31 32 6 15 8 8 15 27 29 26 27 28 29 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 707 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000001E20000003C408000000000000081C000001E00180000000C28E19B0633D087C80400AA02277274008200032182801DC8011864C88A602AC0D991972008609402D8C9871080400E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(3-morpholinopropyl)amino]methyl]-6-methyl-1H-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(1-cyclopentyl-5-tetrazolyl)methyl-[3-(4-morpholinyl)propyl]amino]methyl]-6-methyl-1H-quinolin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-6-methyl-1<I>H</I>-quinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-6-methyl-1H-quinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-6-methyl-1H-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(3-morpholinopropyl)amino]methyl]-6-methyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H35N7O2/c1-19-7-8-23-20(15-19)16-21(25(33)26-23)17-31(10-4-9-30-11-13-34-14-12-30)18-24-27-28-29-32(24)22-5-2-3-6-22/h7-8,15-16,22H,2-6,9-14,17-18H2,1H3,(H,26,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZPGXMLVDODNRSO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.28522338 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H35N7O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCCN3CCOCC3)CC4=NN=NN4C5CCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCCN3CCOCC3)CC4=NN=NN4C5CCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.28522338 34 0 0 0 0 0 0 0 1 -1