C180H316N26O13 — CID 158231922
1-(3-bicyclo[4.1.0]heptanyl)-6-methyl-3-(methylamino)azepan-2-one;1-cyclobut-2-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclobutyl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohept-2-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohept-3-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohept-4-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cycloheptyl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohex-2-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohex-3-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohexyl-6-methyl-3-(methylamino)azepan-2-one;1-cyclopent-2-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclopent-3-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclopentyl-6-methyl-3-(methylamino)azepan-2-one (PubChem CID 158231922) has the molecular formula C180H316N26O13 and a molecular weight of 3052.68 g/mol. Its IUPAC name is 1-(3-bicyclo[4.1.0]heptanyl)-6-methyl-3-(methylamino)azepan-2-one;1-cyclobut-2-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclobutyl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohept-2-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohept-3-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohept-4-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cycloheptyl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohex-2-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohex-3-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohexyl-6-methyl-3-(methylamino)azepan-2-one;1-cyclopent-2-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclopent-3-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclopentyl-6-methyl-3-(methylamino)azepan-2-one.
| Compound Name | 1-(3-bicyclo[4.1.0]heptanyl)-6-methyl-3-(methylamino)azepan-2-one;1-cyclobut-2-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclobutyl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohept-2-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohept-3-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohept-4-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cycloheptyl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohex-2-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohex-3-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohexyl-6-methyl-3-(methylamino)azepan-2-one;1-cyclopent-2-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclopent-3-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclopentyl-6-methyl-3-(methylamino)azepan-2-one |
|---|---|
| PubChem CID | 158231922 |
| Molecular Formula | C180H316N26O13 |
| Molecular Weight | 3052.68 g/mol |
| Exact Mass | 3050.49 |
| IUPAC Name | 1-(3-bicyclo[4.1.0]heptanyl)-6-methyl-3-(methylamino)azepan-2-one;1-cyclobut-2-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclobutyl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohept-2-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohept-3-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohept-4-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cycloheptyl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohex-2-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohex-3-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclohexyl-6-methyl-3-(methylamino)azepan-2-one;1-cyclopent-2-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclopent-3-en-1-yl-6-methyl-3-(methylamino)azepan-2-one;1-cyclopentyl-6-methyl-3-(methylamino)azepan-2-one |
| SMILES | CNC1CCC(C)CN(C2C=CC2)C1=O.CNC1CCC(C)CN(C2C=CCC2)C1=O.CNC1CCC(C)CN(C2C=CCCC2)C1=O.CNC1CCC(C)CN(C2C=CCCCC2)C1=O.CNC1CCC(C)CN(C2CC=CC2)C1=O.CNC1CCC(C)CN(C2CC=CCC2)C1=O.CNC1CCC(C)CN(C2CC=CCCC2)C1=O.CNC1CCC(C)CN(C2CCC2)C1=O.CNC1CCC(C)CN(C2CCC3CC3C2)C1=O.CNC1CCC(C)CN(C2CCC=CCC2)C1=O.CNC1CCC(C)CN(C2CCCC2)C1=O.CNC1CCC(C)CN(C2CCCCC2)C1=O.CNC1CCC(C)CN(C2CCCCCC2)C1=O |
| InChI | InChI=1S/C15H26N2O.C15H28N2O.3C15H26N2O.C14H26N2O.2C14H24N2O.C13H24N2O.2C13H22N2O.C12H22N2O.C12H20N2O/c1-10-3-6-14(16-2)15(18)17(9-10)13-5-4-11-7-12(11)8-13;4*1-12-9-10-14(16-2)15(18)17(11-12)13-7-5-3-4-6-8-13;3*1-11-8-9-13(15-2)14(17)16(10-11)12-6-4-3-5-7-12;3*1-10-7-8-12(14-2)13(16)15(9-10)11-5-3-4-6-11;2*1-9-6-7-11(13-2)12(15)14(8-9)10-4-3-5-10/h10-14,16H,3-9H2,1-2H3;12-14,16H,3-11H2,1-2H3;5,7,12-14,16H,3-4,6,8-11H2,1-2H3;3,5,12-14,16H,4,6-11H2,1-2H3;3-4,12-14,16H,5-11H2,1-2H3;11-13,15H,3-10H2,1-2H3;4,6,11-13,15H,3,5,7-10H2,1-2H3;3-4,11-13,15H,5-10H2,1-2H3;10-12,14H,3-9H2,1-2H3;3,5,10-12,14H,4,6-9H2,1-2H3;3-4,10-12,14H,5-9H2,1-2H3;9-11,13H,3-8H2,1-2H3;3-4,9-11,13H,5-8H2,1-2H3 |
| InChIKey | GEMBYWAICXVVOZ-UHFFFAOYSA-N |
| XLogP | 25.05 |
| TPSA | 420.42 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 219 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3052.68 |
| LogP ≤ 5 | 25.05 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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