53245635 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 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 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 25 26 27 28 28 29 29 30 32 32 32 33 33 33 34 34 34 35 35 36 36 36 11 14 31 35 36 8 9 11 11 13 14 31 32 59 12 37 38 10 16 14 18 15 39 40 17 41 42 23 24 19 43 21 22 20 44 20 45 46 26 47 27 48 28 49 29 50 26 27 31 51 52 30 53 30 54 34 33 55 56 35 57 58 60 61 62 63 64 65 66 67 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 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 6.3981 4.666 9.8622 14.1923 4.666 5.5321 10.7282 4.666 3.8 3.8 5.5321 5.5321 6.3981 4.666 5.5321 2.9061 7.2641 2.9061 2 2 7.2641 8.1301 6.3981 4.666 8.9962 8.1301 8.9962 6.3981 4.666 5.5321 9.8622 11.5942 12.4603 5.5321 13.3263 15.0583 4.0555 4.454 6.1426 5.7441 6.7966 5.9996 2.9132 2.9132 1.4643 1.4643 6.7272 8.1301 6.935 4.1291 8.1301 9.5331 6.935 4.1291 11.1957 11.9928 12.8588 12.0617 10.7282 4.9121 5.5321 6.1521 12.9278 13.7248 14.7483 15.5953 15.3683 1.25 4.25 0.25 1.75 1.25 2.75 1.75 0.25 1.75 2.75 1.75 -0.25 3.25 3.25 -1.25 1.2153 2.75 3.2847 1.7292 2.7708 1.75 3.25 -1.75 -1.75 1.75 1.25 2.75 -2.75 -2.75 -3.25 1.25 1.25 1.75 -4.25 1.25 1.25 0.3577 -0.3326 -0.3577 0.3326 3.725 3.725 0.5954 3.9046 1.4171 3.0829 1.44 3.87 -1.44 -1.44 0.63 3.06 -3.06 -3.06 0.7751 0.7751 2.225 2.225 2.37 -4.25 -4.87 -4.25 0.7751 0.7751 0.7131 0.94 1.7869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 9 10 10 15 15 16 17 17 18 19 21 22 23 24 25 25 28 29 9 11 11 14 10 16 14 18 23 24 19 21 22 20 20 26 27 28 29 26 27 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 743 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000000000000000000000000000000000000003C60C1000000000000B15000001E00100000000C08E1980633C083C004008802255250008200002502000888810864C888203AC0D5918421886A9722C8C9E71888C08E40000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[2,4-dioxo-1-[2-(p-tolyl)ethyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-methoxypropyl)-4-[[1-[2-(4-methylphenyl)ethyl]-2,4-dioxo-3-quinazolinyl]methyl]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3-methoxypropyl)-4-[[1-[2-(4-methylphenyl)ethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-methoxypropyl)-4-[[1-[2-(4-methylphenyl)ethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-methoxypropyl)-4-[[1-[2-(4-methylphenyl)ethyl]-2,4-bis(oxidanylidene)quinazolin-3-yl]methyl]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[2,4-diketo-1-[2-(p-tolyl)ethyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H31N3O4/c1-21-8-10-22(11-9-21)16-18-31-26-7-4-3-6-25(26)28(34)32(29(31)35)20-23-12-14-24(15-13-23)27(33)30-17-5-19-36-2/h3-4,6-15H,5,16-20H2,1-2H3,(H,30,33) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XGFAUDSZQNKSQI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 485.23145648 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H31N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 485.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)CCN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NCCCOC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)CCN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NCCCOC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 79 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 485.23145648 36 0 0 0 0 0 0 0 1 -1