A1BXO
Summary
| Name: | (1r,4r)-4-amino-N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]cyclohexane-1-carboxamide |
| Formula: | C18 H23 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 313.394 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1r,4r)-4-amino-N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]cyclohexane-1-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 4-azanyl-~{N}-[4-(hydroxymethyl)-2-methyl-quinolin-8-yl]cyclohexane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NC1CCC(CC1)C(=O)Nc1cccc2c(cc(C)nc12)CO |
| InChI | InChI | 1.06 | InChI=1S/C18H23N3O2/c1-11-9-13(10-22)15-3-2-4-16(17(15)20-11)21-18(23)12-5-7-14(19)8-6-12/h2-4,9,12,14,22H,5-8,10,19H2,1H3,(H,21,23)/t12-,14? |
| InChIKey | InChI | 1.06 | FESPEQJYTGMRLU-WHWAJLOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(CO)c2cccc(NC(=O)[C@@H]3CC[C@H](N)CC3)c2n1 |
| SMILES | CACTVS | 3.385 | Cc1cc(CO)c2cccc(NC(=O)[CH]3CC[CH](N)CC3)c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(c2cccc(c2n1)NC(=O)C3CCC(CC3)N)CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(c2cccc(c2n1)NC(=O)C3CCC(CC3)N)CO |
