A1BEL
Summary
| Name: | 2-methyl-N-{(1S)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}-5-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}benzamide |
| Formula: | C29 H33 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 483.605 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-methyl-N-{(1S)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}-5-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}benzamide |
| OpenEye OEToolkits | 3.1.0.0 | 2-methyl-~{N}-[(1~{R})-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cn1cc(cn1)c1nc2ccccc2c(c1)C(C)NC(=O)c1cc(OCC2CCCN2C)ccc1C |
| InChI | InChI | 1.06 | InChI=1S/C29H33N5O2/c1-19-11-12-23(36-18-22-8-7-13-33(22)3)14-25(19)29(35)31-20(2)26-15-28(21-16-30-34(4)17-21)32-27-10-6-5-9-24(26)27/h5-6,9-12,14-17,20,22H,7-8,13,18H2,1-4H3,(H,31,35)/t20-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | GITYEDNQATVLCR-UNMCSNQZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)c1cc(OC[C@@H]2CCCN2C)ccc1C)c3cc(nc4ccccc34)c5cnn(C)c5 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1cc(OC[CH]2CCCN2C)ccc1C)c3cc(nc4ccccc34)c5cnn(C)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)C)OC[C@@H]5CCCN5C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)C)OCC5CCCN5C |
