52914824 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 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 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 25 26 26 27 28 28 29 30 30 30 31 31 31 32 32 32 23 30 24 31 27 32 13 14 15 16 17 20 12 13 12 19 9 10 12 33 11 34 35 11 36 37 38 39 18 16 40 41 17 42 43 44 45 46 47 19 21 22 25 26 23 48 24 49 24 27 50 28 51 29 29 52 53 54 55 56 57 58 59 60 61 62 1 1 1 1 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 2 1 1 1 1 1 2 1 1 2 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 2.868 2.868 4.666 6.3981 6.3981 7.2641 6.3981 8.1301 9.096 8.3889 9.3549 7.2641 6.3981 5.532 7.2641 5.532 7.2641 5.532 5.532 6.3981 4.6381 4.6381 3.732 3.732 5.532 7.2641 5.532 7.2641 6.3981 2 2.8718 4.666 8.211 8.9356 9.6949 8.5494 7.7901 9.9537 9.5153 5.32 4.9215 7.8747 7.4762 4.9215 5.32 7.4762 7.8747 4.6453 4.6453 4.9951 7.801 7.801 6.3981 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 4.046 4.666 5.286 1.9638 4.0121 -4.0121 0.9879 -1.0121 2.4879 3.9879 3.9879 3.7291 4.9538 4.695 3.4879 1.9879 0.4879 0.4879 -0.5121 -0.5121 2.4879 3.4879 -2.0121 1.9533 4.0226 2.4671 3.5087 -2.5121 -2.5121 -3.5121 -3.5121 -4.0121 2.4604 5.0121 -5.0121 3.3732 3.1302 3.5686 5.5527 5.1143 4.5346 5.2939 1.0705 0.3803 0.3803 1.0705 -0.4044 -1.0947 -1.0947 -0.4044 1.3333 4.6426 -2.2021 -2.2021 -3.8221 -4.6321 2.9986 2.7684 1.9223 5.0097 5.6321 5.0145 -5.0121 -5.6321 -5.0121 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 13 18 18 19 20 20 21 22 23 25 26 27 28 12 13 12 19 18 19 21 22 25 26 23 24 24 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 598 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000006000000000003C7881000000000000B1F400001E00000000000D0CC19F0633F6F7081400A003266264008288292122A00998203EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclobutyl-6,7-dimethoxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclobutyl-6,7-dimethoxy-4-[4-(3-methoxyphenyl)-1-piperazinyl]quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclobutyl-6,7-dimethoxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclobutyl-6,7-dimethoxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclobutyl-6,7-dimethoxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclobutyl-6,7-dimethoxy-4-[4-(3-methoxyphenyl)piperazino]quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H30N4O3/c1-30-19-9-5-8-18(14-19)28-10-12-29(13-11-28)25-20-15-22(31-2)23(32-3)16-21(20)26-24(27-25)17-6-4-7-17/h5,8-9,14-17H,4,6-7,10-13H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YLCQYVWUXXVXPS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.23179083 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H30N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.23179083 32 0 0 0 0 0 0 0 1 -1