C172H310N24O12 — CID 157167516
1-(3-bicyclo[4.1.0]heptanyl)-7-methyl-3-(methylamino)azepan-2-one;1-(2-bicyclo[3.1.0]hexanylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-(3-bicyclo[3.2.1]octanyl)-7-methyl-3-(methylamino)azepan-2-one;1-(cyclobutylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-cycloheptyl-7-methyl-3-(methylamino)azepan-2-one;1-(cycloheptylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-cyclohex-3-en-1-yl-7-methyl-3-(methylamino)azepan-2-one;1-cyclohexyl-7-methyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-cyclopent-3-en-1-yl-7-methyl-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-(cyclopropylmethyl)-7-methyl-3-(methylamino)azepan-2-one (PubChem CID 157167516) has the molecular formula C172H310N24O12 and a molecular weight of 2906.53 g/mol. Its IUPAC name is 1-(3-bicyclo[4.1.0]heptanyl)-7-methyl-3-(methylamino)azepan-2-one;1-(2-bicyclo[3.1.0]hexanylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-(3-bicyclo[3.2.1]octanyl)-7-methyl-3-(methylamino)azepan-2-one;1-(cyclobutylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-cycloheptyl-7-methyl-3-(methylamino)azepan-2-one;1-(cycloheptylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-cyclohex-3-en-1-yl-7-methyl-3-(methylamino)azepan-2-one;1-cyclohexyl-7-methyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-cyclopent-3-en-1-yl-7-methyl-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-(cyclopropylmethyl)-7-methyl-3-(methylamino)azepan-2-one.
| Compound Name | 1-(3-bicyclo[4.1.0]heptanyl)-7-methyl-3-(methylamino)azepan-2-one;1-(2-bicyclo[3.1.0]hexanylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-(3-bicyclo[3.2.1]octanyl)-7-methyl-3-(methylamino)azepan-2-one;1-(cyclobutylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-cycloheptyl-7-methyl-3-(methylamino)azepan-2-one;1-(cycloheptylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-cyclohex-3-en-1-yl-7-methyl-3-(methylamino)azepan-2-one;1-cyclohexyl-7-methyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-cyclopent-3-en-1-yl-7-methyl-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-(cyclopropylmethyl)-7-methyl-3-(methylamino)azepan-2-one |
|---|---|
| PubChem CID | 157167516 |
| Molecular Formula | C172H310N24O12 |
| Molecular Weight | 2906.53 g/mol |
| Exact Mass | 2904.44 |
| IUPAC Name | 1-(3-bicyclo[4.1.0]heptanyl)-7-methyl-3-(methylamino)azepan-2-one;1-(2-bicyclo[3.1.0]hexanylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-(3-bicyclo[3.2.1]octanyl)-7-methyl-3-(methylamino)azepan-2-one;1-(cyclobutylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-cycloheptyl-7-methyl-3-(methylamino)azepan-2-one;1-(cycloheptylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-cyclohex-3-en-1-yl-7-methyl-3-(methylamino)azepan-2-one;1-cyclohexyl-7-methyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-cyclopent-3-en-1-yl-7-methyl-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-7-methyl-3-(methylamino)azepan-2-one;1-(cyclopropylmethyl)-7-methyl-3-(methylamino)azepan-2-one |
| SMILES | CNC1CCCC(C)N(C2CC3CCC(C3)C2)C1=O.CNC1CCCC(C)N(C2CC=CC2)C1=O.CNC1CCCC(C)N(C2CC=CCC2)C1=O.CNC1CCCC(C)N(C2CCC3CC3C2)C1=O.CNC1CCCC(C)N(C2CCCCC2)C1=O.CNC1CCCC(C)N(C2CCCCCC2)C1=O.CNC1CCCC(C)N(CC2CC2)C1=O.CNC1CCCC(C)N(CC2CCC2)C1=O.CNC1CCCC(C)N(CC2CCC3CC32)C1=O.CNC1CCCC(C)N(CC2CCCC2)C1=O.CNC1CCCC(C)N(CC2CCCCC2)C1=O.CNC1CCCC(C)N(CC2CCCCCC2)C1=O |
| InChI | InChI=1S/C16H28N2O.C16H30N2O.2C15H26N2O.2C15H28N2O.2C14H26N2O.C14H24N2O.C13H24N2O.C13H22N2O.C12H22N2O/c1-11-4-3-5-15(17-2)16(19)18(11)14-9-12-6-7-13(8-12)10-14;1-13-8-7-11-15(17-2)16(19)18(13)12-14-9-5-3-4-6-10-14;1-10-4-3-5-14(16-2)15(18)17(10)13-7-6-11-8-12(11)9-13;1-10-4-3-5-14(16-2)15(18)17(10)9-12-7-6-11-8-13(11)12;1-12-7-6-10-14(16-2)15(18)17(12)11-13-8-4-3-5-9-13;1-12-8-7-11-14(16-2)15(18)17(12)13-9-5-3-4-6-10-13;1-11-6-5-9-13(15-2)14(17)16(11)10-12-7-3-4-8-12;2*1-11-7-6-10-13(15-2)14(17)16(11)12-8-4-3-5-9-12;1-10-5-3-8-12(14-2)13(16)15(10)9-11-6-4-7-11;1-10-6-5-9-12(14-2)13(16)15(10)11-7-3-4-8-11;1-9-4-3-5-11(13-2)12(15)14(9)8-10-6-7-10/h11-15,17H,3-10H2,1-2H3;13-15,17H,3-12H2,1-2H3;2*10-14,16H,3-9H2,1-2H3;2*12-14,16H,3-11H2,1-2H3;2*11-13,15H,3-10H2,1-2H3;3-4,11-13,15H,5-10H2,1-2H3;10-12,14H,3-9H2,1-2H3;3-4,10-12,14H,5-9H2,1-2H3;9-11,13H,3-8H2,1-2H3 |
| InChIKey | ANBVPKYGBJABOH-UHFFFAOYSA-N |
| XLogP | 26.35 |
| TPSA | 388.08 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 208 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2906.53 |
| LogP ≤ 5 | 26.35 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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