C103H108N8O17 — CID 159948475
2-[4-(5-cyclopentyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-[(dimethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[5-(methoxymethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-(3-oxo-5-pyrrolidin-1-yl-1H-isoindol-2-yl)phenyl]propanoic acid (PubChem CID 159948475) has the molecular formula C103H108N8O17 and a molecular weight of 1730.04 g/mol. Its IUPAC name is 2-[4-(5-cyclopentyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-[(dimethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[5-(methoxymethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-(3-oxo-5-pyrrolidin-1-yl-1H-isoindol-2-yl)phenyl]propanoic acid.
| Compound Name | 2-[4-(5-cyclopentyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-[(dimethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[5-(methoxymethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-(3-oxo-5-pyrrolidin-1-yl-1H-isoindol-2-yl)phenyl]propanoic acid |
|---|---|
| PubChem CID | 159948475 |
| Molecular Formula | C103H108N8O17 |
| Molecular Weight | 1730.04 g/mol |
| Exact Mass | 1728.78 |
| IUPAC Name | 2-[4-(5-cyclopentyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-[(dimethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[5-(methoxymethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-(3-oxo-5-pyrrolidin-1-yl-1H-isoindol-2-yl)phenyl]propanoic acid |
| SMILES | CC(C(=O)O)c1ccc(N2Cc3ccc(C4CCCC4)cc3C2=O)cc1.CC(C(=O)O)c1ccc(N2Cc3ccc(CN(C)C)cc3C2=O)cc1.CC(C(=O)O)c1ccc(N2Cc3ccc(N4CCCC4)cc3C2=O)cc1.CC(C(=O)O)c1ccc(N2Cc3ccc(N4CCOCC4)cc3C2=O)cc1.COCc1ccc2c(c1)C(=O)N(c1ccc(C(C)C(=O)O)cc1)C2 |
| InChI | InChI=1S/C22H23NO3.C21H22N2O4.C21H22N2O3.C20H22N2O3.C19H19NO4/c1-14(22(25)26)15-8-10-19(11-9-15)23-13-18-7-6-17(12-20(18)21(23)24)16-4-2-3-5-16;1-14(21(25)26)15-2-5-17(6-3-15)23-13-16-4-7-18(12-19(16)20(23)24)22-8-10-27-11-9-22;1-14(21(25)26)15-4-7-17(8-5-15)23-13-16-6-9-18(12-19(16)20(23)24)22-10-2-3-11-22;1-13(20(24)25)15-6-8-17(9-7-15)22-12-16-5-4-14(11-21(2)3)10-18(16)19(22)23;1-12(19(22)23)14-5-7-16(8-6-14)20-10-15-4-3-13(11-24-2)9-17(15)18(20)21/h6-12,14,16H,2-5,13H2,1H3,(H,25,26);2-7,12,14H,8-11,13H2,1H3,(H,25,26);4-9,12,14H,2-3,10-11,13H2,1H3,(H,25,26);4-10,13H,11-12H2,1-3H3,(H,24,25);3-9,12H,10-11H2,1-2H3,(H,22,23) |
| InChIKey | OBUJGQOXXVRNCA-UHFFFAOYSA-N |
| XLogP | 17.48 |
| TPSA | 316.23 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 128 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1730.04 |
| LogP ≤ 5 | 17.48 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 15 |