ZXP
Summary
| Name: | (1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide |
| Formula: | C26 H33 Cl N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 501.018 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[7-chloranyl-6-[4-[(3~{R},4~{R})-3-methyl-4-oxidanyl-oxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1COCC1(C)N1CCN(CC1)c1cc2cc(NC(=O)C3CC43CCOCC4)ncc2cc1Cl |
| InChI | InChI | 1.06 | InChI=1S/C26H33ClN4O4/c1-25(16-35-15-22(25)32)31-6-4-30(5-7-31)21-11-17-12-23(28-14-18(17)10-20(21)27)29-24(33)19-13-26(19)2-8-34-9-3-26/h10-12,14,19,22,32H,2-9,13,15-16H2,1H3,(H,28,29,33)/t19-,22+,25-/m1/s1 |
| InChIKey | InChI | 1.06 | ISEBFQYGEPKLRU-RZTXVSJASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]1(COC[C@@H]1O)N2CCN(CC2)c3cc4cc(NC(=O)[C@H]5CC56CCOCC6)ncc4cc3Cl |
| SMILES | CACTVS | 3.385 | C[C]1(COC[CH]1O)N2CCN(CC2)c3cc4cc(NC(=O)[CH]5CC56CCOCC6)ncc4cc3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]1(COC[C@@H]1O)N2CCN(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)[C@H]5CC56CCOCC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(COCC1O)N2CCN(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)C5CC56CCOCC6 |
