67132608 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 70 71 72 73 74 75 76 77 78 79 80 81 8 8 8 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 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 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 10 11 11 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 22 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 29 29 30 30 31 32 32 32 33 33 33 34 34 34 35 35 36 36 37 37 38 38 39 40 40 41 41 42 19 20 21 9 10 13 11 12 15 14 19 22 21 23 56 20 32 33 11 43 44 12 45 46 47 48 49 50 14 51 52 16 20 53 54 17 21 18 24 19 25 27 28 26 30 55 29 57 31 58 34 59 60 35 61 36 62 31 63 37 38 64 65 66 67 68 69 70 71 72 73 39 74 39 75 40 76 41 77 78 42 79 42 80 81 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 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 23 7 26 30 55 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 70 71 72 73 74 75 76 77 78 79 80 81 5.4641 11.0941 6.3301 7.8389 9.1245 6.3301 4.5981 11.3949 7.4969 8.8238 8.1397 9.4665 7.1962 6.3301 9.7673 5.4641 4.5981 4.5981 5.4641 10.7521 5.4641 7.1962 4.5981 3.7041 3.7041 5.4641 8.0622 7.1962 2.7981 3.732 2.7981 12.3797 11.0529 5.4641 8.9282 8.0622 3.732 2.866 8.9282 2.866 2 2 7.0984 6.96 8.6117 9.3607 8.3518 7.6028 9.8651 10.0035 7.2681 6.7976 9.9794 9.2304 5.135 4.0611 3.7113 3.7113 5.6762 6.0747 8.0622 6.6592 2.2623 2.2623 12.272 12.9903 12.4874 11.6355 10.8408 10.4703 6.0841 5.4641 4.8441 9.4651 8.0622 4.269 2.866 9.4651 2.866 1.4631 1.4631 -3.5481 1.4027 0.9519 0.2179 1.75 -2.0481 0.9519 3.1084 1.1576 0.0443 1.9236 0.8103 -0.5481 -1.0481 2.516 -0.5481 -1.0481 -2.0481 -2.5481 2.3424 0.4519 -2.5481 1.9519 -0.5135 -2.5828 2.4519 -2.0481 -3.5481 -1.0273 2.4519 -2.069 2.9348 4.0481 3.4519 -2.5481 -4.0481 3.4519 1.9519 -3.5481 3.9519 2.4519 3.4519 1.6326 0.8476 -0.5383 -0.2657 2.5063 2.2336 0.3354 1.1203 -1.1639 -0.0732 3.0986 2.826 1.6419 0.6419 0.1065 -3.2028 1.8693 2.5595 -1.4281 -3.8581 -0.7153 -2.381 2.3242 2.8271 3.5454 4.2602 4.6307 3.8361 3.4519 4.0719 3.4519 -2.2381 -4.6681 3.7619 1.3319 -3.8581 4.5719 2.1419 3.7619 8 8 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 14 16 17 17 18 18 22 22 23 24 25 27 28 29 30 30 35 36 37 38 40 41 14 19 16 17 18 24 19 25 27 28 7 29 31 35 36 31 37 38 39 39 40 41 42 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 976 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB0000000000000000000000000000000000000003C60C1020000000000815000001E00100000000C28C1980432C083C000008802255250008200002502000888818864C8086032C095B1942108609600C8C9C7188B808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[2-(dimethylamino)-2-oxo-ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[2-(dimethylamino)-2-oxoethyl]-1-piperazinyl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-4-isoquinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-<I>N</I>-[(1<I>S</I>)-1-phenylpropyl]isoquinoline-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[2-(dimethylamino)-2-oxidanylidene-ethyl]piperazin-1-yl]methyl]-1-oxidanylidene-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[2-(dimethylamino)-2-keto-ethyl]piperazino]methyl]-1-keto-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H39N5O3/c1-4-29(25-13-7-5-8-14-25)35-33(41)32-27-17-11-12-18-28(27)34(42)39(26-15-9-6-10-16-26)30(32)23-37-19-21-38(22-20-37)24-31(40)36(2)3/h5-18,29H,4,19-24H2,1-3H3,(H,35,41)/t29-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UFYDWCDDRHIGJE-LJAQVGFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 565.30529012 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H39N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 565.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C1=CC=CC=C1)NC(=O)C2=C(N(C(=O)C3=CC=CC=C32)C4=CC=CC=C4)CN5CCN(CC5)CC(=O)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(N(C(=O)C3=CC=CC=C32)C4=CC=CC=C4)CN5CCN(CC5)CC(=O)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 565.30529012 42 1 1 0 0 0 0 0 1 -1