70268900 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 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 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 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 17 17 18 18 18 19 19 19 21 21 22 22 23 23 23 24 25 25 26 26 27 27 27 28 28 28 29 29 29 30 32 32 32 33 33 33 16 23 16 30 32 31 33 11 12 15 13 14 41 18 19 20 15 20 21 22 50 20 24 13 16 34 14 35 36 37 38 39 40 17 24 25 21 42 43 22 44 45 46 47 48 49 27 28 29 26 30 51 31 52 53 54 55 56 57 58 59 60 61 31 62 63 64 65 66 67 1 1 2 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 11 5 13 16 34 3 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 8.9962 8.1301 2.868 2.868 6.3981 6.3981 8.1301 7.2641 9.8622 6.3981 7.2641 5.532 7.2641 5.532 6.3981 8.1301 5.532 8.9962 8.1301 7.2641 9.8622 8.9962 8.9962 5.532 4.6381 4.6381 8.9962 9.9962 7.9962 3.732 3.732 2 2.8718 7.2641 5.32 4.9215 7.4762 7.8747 4.9215 5.32 6.3981 8.5976 9.3947 7.9181 7.5195 10.0742 10.4728 9.3947 8.5976 10.3991 4.6453 4.6453 8.3762 8.9962 9.6162 9.9962 10.6161 9.9962 7.9962 7.3762 7.9962 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 -1.44 0.06 0.0359 2.0842 -0.94 -2.94 2.06 0.56 3.06 2.06 -1.44 -1.44 -2.44 -2.44 0.06 -0.94 0.56 1.56 3.06 1.56 2.06 3.56 -2.44 1.56 0.0253 2.0947 -3.44 -2.44 -2.44 0.5392 1.5808 0.5325 3.0841 -0.82 -0.8574 -1.5477 -3.0226 -2.3323 -2.3323 -3.0226 -3.56 1.085 1.085 3.6426 2.9523 1.4774 2.1677 4.035 4.035 3.37 -0.5946 2.7146 -3.44 -4.06 -3.44 -3.06 -2.44 -1.82 -1.82 -2.44 -3.06 1.0706 0.8404 -0.0056 3.0818 3.7041 3.0865 8 8 8 8 3 8 8 8 8 8 8 8 8 8 10 10 11 15 17 17 24 25 26 30 15 20 20 24 16 17 24 25 26 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 655 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB8000000000000000000000000000000000000003C58B1000000000000B1F000001E00100000000C6CC19E0633FEF7C81400A80326F26C008288292122A00198A1BEEC988F6EAAC4F8FB97342A6ED01BDAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl 1-(6,7-dimethoxy-2-piperazin-1-yl-quinazolin-4-yl)piperazine-2-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[6,7-dimethoxy-2-(1-piperazinyl)-4-quinazolinyl]-2-piperazinecarboxylic acid tert-butyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>tert</I>-butyl 1-(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)piperazine-2-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl 1-(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)piperazine-2-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl 1-(6,7-dimethoxy-2-piperazin-1-yl-quinazolin-4-yl)piperazine-2-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6,7-dimethoxy-2-piperazino-quinazolin-4-yl)piperazine-2-carboxylic acid tert-butyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H34N6O4/c1-23(2,3)33-21(30)17-14-25-8-11-29(17)20-15-12-18(31-4)19(32-5)13-16(15)26-22(27-20)28-9-6-24-7-10-28/h12-13,17,24-25H,6-11,14H2,1-5H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QCTJBQWWNWRDLS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.26415359 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H34N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)C1CNCCN1C2=NC(=NC3=CC(=C(C=C32)OC)OC)N4CCNCC4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)C1CNCCN1C2=NC(=NC3=CC(=C(C=C32)OC)OC)N4CCNCC4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.26415359 33 1 0 1 0 0 0 0 1 -1