53245626 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 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 2 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 28 28 28 21 28 11 12 13 14 15 18 10 13 10 17 7 8 10 29 9 30 31 9 32 33 34 35 14 36 37 15 38 39 16 40 41 42 43 17 19 20 21 22 23 44 24 45 25 26 46 24 47 48 27 49 27 50 51 52 53 54 1 1 1 1 1 1 1 1 1 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 2 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 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 6.3981 4.666 4.666 5.5321 4.666 6.3981 7.364 6.6569 7.6228 5.5321 3.8 5.5321 4.666 3.8 5.5321 3.8 3.8 4.666 2.9061 2.9061 5.5321 3.8 2 2 5.5321 3.8 4.666 7.2641 5.9062 7.2035 7.9629 6.8174 6.058 8.2217 7.7833 3.588 3.1894 6.1426 5.7441 3.1894 3.588 5.7441 6.1426 2.9132 2.9132 3.2631 1.4643 1.4643 6.069 3.2631 4.666 6.9541 7.801 7.5741 -2.483 0.517 -1.483 2.017 3.517 3.517 3.2582 4.483 4.2241 3.017 0.017 0.017 1.517 -0.983 -0.983 2.017 3.017 -2.483 1.4824 3.5517 -2.983 -2.983 1.9962 3.0378 -3.983 -3.983 -4.483 -2.983 3.8945 2.6593 3.0978 5.0818 4.6434 4.0637 4.823 0.5996 -0.0906 -0.0906 0.5996 -0.8753 -1.5656 -1.5656 -0.8753 0.8624 4.1717 -2.673 1.6842 3.3499 -4.293 -4.293 -5.103 -3.5199 -3.293 -2.446 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 13 16 16 17 18 18 19 20 21 22 23 25 26 10 13 10 17 16 17 19 20 21 22 23 24 25 26 24 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 505 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 0 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 00000371E07BA0000000000000000000000000006000000000003C7881000000000000B1F400001E00000000000D0CC19F0633F6F7081400A003266264008288292122A00998203F6C988E6EA2C4F9DB9534286CC013D8E82790C0000E00000000000210000000000000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyclobutyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyclobutyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyclobutyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyclobutyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyclobutyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyclobutyl-4-[4-(2-methoxyphenyl)piperazino]quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H26N4O/c1-28-21-12-5-4-11-20(21)26-13-15-27(16-14-26)23-18-9-2-3-10-19(18)24-22(25-23)17-7-6-8-17/h2-5,9-12,17H,6-8,13-16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HOHUZHPCXFCPMJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 374.21066147 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H26N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 374.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5CCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5CCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 374.21066147 28 0 0 0 0 0 0 0 1 -1