C179H178Cl2F4N22O21 — CID 158843301
1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea;1-(4-chlorophenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea;5-[4-(3-fluoro-4-methylphenyl)-3-oxobutyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylphenyl)-3-oxopropyl]quinazolin-4-one;N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide;3-methyl-N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]benzamide (PubChem CID 158843301) has the molecular formula C179H178Cl2F4N22O21 and a molecular weight of 3120.42 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea;1-(4-chlorophenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea;5-[4-(3-fluoro-4-methylphenyl)-3-oxobutyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylphenyl)-3-oxopropyl]quinazolin-4-one;N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide;3-methyl-N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]benzamide.
| Compound Name | 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea;1-(4-chlorophenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea;5-[4-(3-fluoro-4-methylphenyl)-3-oxobutyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylphenyl)-3-oxopropyl]quinazolin-4-one;N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide;3-methyl-N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]benzamide |
|---|---|
| PubChem CID | 158843301 |
| Molecular Formula | C179H178Cl2F4N22O21 |
| Molecular Weight | 3120.42 g/mol |
| Exact Mass | 3117.29 |
| IUPAC Name | 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea;1-(4-chlorophenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea;5-[4-(3-fluoro-4-methylphenyl)-3-oxobutyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylphenyl)-3-oxopropyl]quinazolin-4-one;N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide;3-methyl-N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]benzamide |
| SMILES | C=C1CCC(n2c(C)nc3cccc(CCC(=O)Cc4ccc(C)c(F)c4)c3c2=O)C(=O)C1.C=C1CCC(n2c(C)nc3cccc(CCC(=O)c4ccc(C)cc4)c3c2=O)C(=O)C1.C=C1CCC(n2c(C)nc3cccc(CNC(=O)Cc4ccc(C(F)(F)F)cc4)c3c2=O)C(=O)C1.C=C1CCC(n2c(C)nc3cccc(CNC(=O)Nc4ccc(C)c(C)c4)c3c2=O)C(=O)C1.C=C1CCC(n2c(C)nc3cccc(CNC(=O)Nc4ccc(C)c(Cl)c4)c3c2=O)C(=O)C1.C=C1CCC(n2c(C)nc3cccc(CNC(=O)Nc4ccc(Cl)cc4)c3c2=O)C(=O)C1.C=C1CCC(n2c(C)nc3cccc(CNC(=O)c4cccc(C)c4)c3c2=O)C(=O)C1 |
| InChI | InChI=1S/C27H27FN2O3.C26H24F3N3O3.C26H28N4O3.C26H26N2O3.C25H25ClN4O3.C25H25N3O3.C24H23ClN4O3/c1-16-7-12-24(25(32)13-16)30-18(3)29-23-6-4-5-20(26(23)27(30)33)10-11-21(31)14-19-9-8-17(2)22(28)15-19;1-15-6-11-21(22(33)12-15)32-16(2)31-20-5-3-4-18(24(20)25(32)35)14-30-23(34)13-17-7-9-19(10-8-17)26(27,28)29;1-15-8-11-22(23(31)12-15)30-18(4)28-21-7-5-6-19(24(21)25(30)32)14-27-26(33)29-20-10-9-16(2)17(3)13-20;1-16-7-10-19(11-8-16)23(29)14-12-20-5-4-6-21-25(20)26(31)28(18(3)27-21)22-13-9-17(2)15-24(22)30;1-14-7-10-21(22(31)11-14)30-16(3)28-20-6-4-5-17(23(20)24(30)32)13-27-25(33)29-18-9-8-15(2)19(26)12-18;1-15-6-4-7-18(12-15)24(30)26-14-19-8-5-9-20-23(19)25(31)28(17(3)27-20)21-11-10-16(2)13-22(21)29;1-14-6-11-20(21(30)12-14)29-15(2)27-19-5-3-4-16(22(19)23(29)31)13-26-24(32)28-18-9-7-17(25)8-10-18/h4-6,8-9,15,24H,1,7,10-14H2,2-3H3;3-5,7-10,21H,1,6,11-14H2,2H3,(H,30,34);5-7,9-10,13,22H,1,8,11-12,14H2,2-4H3,(H2,27,29,33);4-8,10-11,22H,2,9,12-15H2,1,3H3;4-6,8-9,12,21H,1,7,10-11,13H2,2-3H3,(H2,27,29,33);4-9,12,21H,2,10-11,13-14H2,1,3H3,(H,26,30);3-5,7-10,20H,1,6,11-13H2,2H3,(H2,26,28,32) |
| InChIKey | IYNCTAZXLBFGBF-UHFFFAOYSA-N |
| XLogP | 31.52 |
| TPSA | 579.45 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 228 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3120.42 |
| LogP ≤ 5 | 31.52 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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