37118871 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 8 8 8 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 15 16 16 17 17 18 18 19 19 19 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 13 14 20 8 9 12 10 11 13 14 19 42 15 20 43 10 31 32 11 33 34 35 36 37 38 14 39 40 15 16 17 41 18 21 20 23 22 44 45 24 46 26 27 25 47 25 48 49 28 50 29 51 30 52 30 53 54 2 2 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 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 52 53 54 7.2641 8.1301 4.666 6.3981 6.3981 7.2641 5.5321 5.5321 7.2641 5.5321 7.2641 6.3981 6.3981 7.2641 5.5321 4.666 3.8 3.8 8.1301 4.666 2.9061 8.1301 2.9061 2 2 8.9962 7.2641 8.9962 7.2641 8.1301 5.32 4.9215 7.8747 7.4762 4.9215 5.32 7.4762 7.8747 6.186 5.7875 4.666 6.7272 6.069 8.3422 8.7407 2.9132 2.9132 1.4643 1.4643 9.5331 6.7272 9.5331 6.7272 8.1301 -3.5 1 -6 0 -2 2.5 -4.5 -0.5 -0.5 -1.5 -1.5 1 -3 1.5 -3.5 -3 -3.5 -4.5 3 -5 -2.9653 4 -5.0347 -3.4792 -4.5208 4.5 4.5 5.5 5.5 6 0.0826 -0.6077 -0.6077 0.0826 -1.3923 -2.0826 -2.0826 -1.3923 1.5826 0.8923 -2.38 2.81 -4.81 2.4174 3.1077 -2.3454 -5.6546 -3.1671 -4.8329 4.19 4.19 5.81 5.81 6.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 15 16 17 17 18 18 21 22 22 23 24 26 27 28 29 15 20 16 17 18 21 20 23 24 26 27 25 25 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 678 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07BB0000000000000000000000000000000000000003C6081000000000000814000001E00100000000C08C19804300083C000008802255250008200002402000888818804C80860328095319421086096008889871888808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[oxo-(1-oxo-2H-isoquinolin-3-yl)methyl]-1-piperazinyl]-N-(phenylmethyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-benzyl-2-[4-(1-oxo-2<I>H</I>-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(1-oxidanylidene-2H-isoquinolin-3-yl)carbonyl]piperazin-1-yl]-N-(phenylmethyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[4-(1-keto-2H-isoquinoline-3-carbonyl)piperazino]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N4O3/c28-21(24-15-17-6-2-1-3-7-17)16-26-10-12-27(13-11-26)23(30)20-14-18-8-4-5-9-19(18)22(29)25-20/h1-9,14H,10-13,15-16H2,(H,24,28)(H,25,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UALQPWXDYUTRHG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.18484064 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC(=O)NCC2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4C(=O)N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC(=O)NCC2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4C(=O)N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.18484064 30 0 0 0 0 0 0 0 1 -1