69520674 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 8 8 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 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 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 26 26 27 27 29 30 30 31 31 31 32 32 32 33 34 34 35 35 36 38 39 39 39 40 40 41 41 41 42 42 42 19 23 37 39 36 41 40 42 12 13 16 14 15 17 25 29 59 28 31 32 29 38 33 38 14 43 44 15 45 46 47 48 49 50 18 51 52 19 20 21 22 24 23 53 26 54 27 55 25 25 56 28 57 28 58 30 33 34 60 61 62 63 64 65 35 36 66 37 67 37 68 40 69 70 71 72 73 74 75 76 77 78 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 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 70 71 72 73 74 75 76 77 78 10.6764 7.1894 3.732 3.732 2.866 12.3736 10.6532 7.2125 13.1876 8.1301 7.2241 11.5019 12.3852 10.6417 11.525 13.2338 9.7931 13.2222 9.8046 8.9213 14.0824 12.3505 8.0611 8.9444 8.0727 14.0709 12.3389 13.1991 7.2241 6.3301 14.0477 12.3158 6.3301 5.4641 5.4641 4.5981 4.5981 8.1301 3.732 2.866 3.732 2 11.0979 11.8949 12.9945 12.604 10.0324 10.4229 11.929 11.132 13.8431 13.4526 8.9142 14.6229 11.8172 8.9516 14.6042 11.7984 6.672 13.7316 14.5811 14.3639 12.012 11.7753 12.6196 5.4641 5.4641 8.6659 4.3426 3.9441 2.2554 2.654 3.112 3.732 4.352 2.31 1.4631 1.69 0.9824 -0.9774 4.0571 2.0571 6.5571 -2.0374 -1.0174 1.0225 -6.5471 2.5363 4.0918 -2.5273 -1.0375 -2.0174 -0.5275 -2.5474 -0.5074 -3.5473 0.4925 -0.9974 -4.0573 -4.0373 -0.4874 1.0025 0.5125 -5.0572 -5.0372 -5.5472 2.0224 2.5571 -7.0571 -7.0371 3.5571 2.0571 4.0571 2.5571 3.5571 3.5779 5.0571 5.5571 1.0571 7.0571 -2.9976 -3.0069 -1.1522 -0.4573 -1.9026 -2.5975 -0.0572 -0.048 -2.6621 -1.9672 -1.6174 -3.7535 -3.7211 1.6224 -5.3734 -5.341 0.7187 -7.5904 -7.3733 -6.5238 -6.4966 -7.3408 -7.5775 1.4371 4.6771 3.89 4.9494 5.6397 5.6648 4.9745 1.0571 0.4371 1.0571 7.594 7.3671 6.5202 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 18 18 21 22 26 27 29 30 30 33 34 35 36 29 38 33 38 21 22 26 27 28 28 30 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 988 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB8000000000000000000000000000000000000003C7881020000000000B1F400001E00100000000C0CE19E0637F6F7C81400A803A67364008288293122A009D820BEECD88D6EA2C4F9FB963C2AEEC01BCAE9E7B0D0130E28400102000240005080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1,4-benzoquinone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-(dimethylamino)phenyl]methyl]-1-piperazinyl]-5-[[6-methoxy-7-(2-methoxyethoxy)-4-quinazolinyl]amino]cyclohexa-2,5-diene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(dimethylamino)benzyl]piperazino]-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-p-benzoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H36N6O5/c1-35(2)22-7-5-21(6-8-22)19-36-9-11-37(12-10-36)26-18-27(38)25(16-28(26)39)34-31-23-15-29(41-4)30(42-14-13-40-3)17-24(23)32-20-33-31/h5-8,15-18,20H,9-14,19H2,1-4H3,(H,32,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ORVAHBXCXZMNJZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 572.27471827 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H36N6O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 572.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)CN2CCN(CC2)C3=CC(=O)C(=CC3=O)NC4=NC=NC5=CC(=C(C=C54)OC)OCCOC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)CN2CCN(CC2)C3=CC(=O)C(=CC3=O)NC4=NC=NC5=CC(=C(C=C54)OC)OCCOC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 572.27471827 42 0 0 0 0 0 0 0 1 -1