MJN
Summary
| Name: | N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide |
| Formula: | C33 H35 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 565.662 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{R})-1-(methylamino)-3-[1-[2-(4-methyl-2-oxidanylidene-1~{H}-quinolin-6-yl)ethanoyl]piperidin-4-yl]-1-oxidanylidene-propan-2-yl]-5-phenyl-pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Cc1ccc2NC(=O)C=C(C)c2c1)N1CCC(CC(NC(=O)c2ccc(cn2)c2ccccc2)C(=O)NC)CC1 |
| InChI | InChI | 1.03 | InChI=1S/C33H35N5O4/c1-21-16-30(39)36-27-10-8-23(17-26(21)27)19-31(40)38-14-12-22(13-15-38)18-29(32(41)34-2)37-33(42)28-11-9-25(20-35-28)24-6-4-3-5-7-24/h3-11,16-17,20,22,29H,12-15,18-19H2,1-2H3,(H,34,41)(H,36,39)(H,37,42)/t29-/m1/s1 |
| InChIKey | InChI | 1.03 | KTPZIQXMURKYQT-GDLZYMKVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@@H](CC1CCN(CC1)C(=O)Cc2ccc3NC(=O)C=C(C)c3c2)NC(=O)c4ccc(cn4)c5ccccc5 |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH](CC1CCN(CC1)C(=O)Cc2ccc3NC(=O)C=C(C)c3c2)NC(=O)c4ccc(cn4)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CC(=O)Nc2c1cc(cc2)CC(=O)N3CCC(CC3)C[C@H](C(=O)NC)NC(=O)c4ccc(cn4)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CC(=O)Nc2c1cc(cc2)CC(=O)N3CCC(CC3)CC(C(=O)NC)NC(=O)c4ccc(cn4)c5ccccc5 |
