57590149 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 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 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 16 5 6 9 7 8 10 13 16 39 7 27 28 8 29 30 31 32 33 34 11 35 36 14 37 38 12 13 15 17 18 19 20 16 21 22 40 41 42 43 24 44 25 45 23 46 23 47 48 26 49 26 50 51 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 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 4.666 5.5321 7.2641 5.5321 6.3981 5.5321 7.2641 6.3981 4.666 8.1301 4.666 3.8 5.5321 8.1301 3.8 4.666 2.9061 6.3981 7.2641 8.9962 2.9061 2 2 7.2641 8.9962 8.1301 5.9996 6.7966 5.32 4.9215 7.4762 7.8747 6.7966 5.9996 4.454 4.0555 8.3422 8.7407 6.069 2.9132 6.7081 6.935 6.0881 6.7272 9.5331 2.9132 1.4643 1.4643 6.7272 9.5331 8.1301 -4.5 0 1 -3 -0.5 1 -0 1.5 -0.5 1.5 -1.5 -2 -2 2.5 -3 -3.5 -1.4653 -1.5 3 3 -3.5347 -1.9792 -3.0208 4 4 4.5 -0.9749 -0.9749 1.5826 0.8923 -0.5826 0.1077 1.975 1.975 0.0826 -0.6077 0.9174 1.6077 -3.31 -0.8454 -2.0369 -1.19 -0.9631 2.69 2.69 -4.1546 -1.6671 -3.3329 4.31 4.31 5.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 11 11 12 12 14 14 15 15 17 19 20 21 22 24 25 13 16 12 13 15 17 19 20 16 21 22 24 25 23 23 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 530 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000000000000003C6081000000000000814000001E00100000000C08C19804320083C000008802255250008200002400000888010804C80860328095119421086094008889871889808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-2H-isoquinolin-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-4-[[4-(phenylmethyl)-1-piperazinyl]methyl]-2H-isoquinolin-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-2<I>H</I>-isoquinolin-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-2H-isoquinolin-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-4-[[4-(phenylmethyl)piperazin-1-yl]methyl]-2H-isoquinolin-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-benzylpiperazino)methyl]-3-methyl-isocarbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H25N3O/c1-17-21(19-9-5-6-10-20(19)22(26)23-17)16-25-13-11-24(12-14-25)15-18-7-3-2-4-8-18/h2-10H,11-16H2,1H3,(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ATQNWLIRRNABAD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.199762429 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H25N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC=CC=C2C(=O)N1)CN3CCN(CC3)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC=CC=C2C(=O)N1)CN3CCN(CC3)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.199762429 26 0 0 0 0 0 0 0 1 -1