ZXL
Summary
| Name: | (1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide |
| Formula: | C27 H32 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 510.028 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S})-~{N}-[7-chloranyl-6-[1-[(3~{R},4~{R})-3-methyl-4-oxidanyl-oxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1COCC1(C)N1CCC(CC1)c1cc2cc(NC(=O)C3CC3c3cn(C)nc3)ncc2cc1Cl |
| InChI | InChI | 1.06 | InChI=1S/C27H32ClN5O3/c1-27(15-36-14-24(27)34)33-5-3-16(4-6-33)21-7-17-9-25(29-11-18(17)8-23(21)28)31-26(35)22-10-20(22)19-12-30-32(2)13-19/h7-9,11-13,16,20,22,24,34H,3-6,10,14-15H2,1-2H3,(H,29,31,35)/t20-,22+,24+,27-/m1/s1 |
| InChIKey | InChI | 1.06 | ZQNPWSJRKWOXCM-LQZFSELZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)[C@H]2C[C@@H]2C(=O)Nc3cc4cc(C5CCN(CC5)[C@]6(C)COC[C@@H]6O)c(Cl)cc4cn3 |
| SMILES | CACTVS | 3.385 | Cn1cc(cn1)[CH]2C[CH]2C(=O)Nc3cc4cc(C5CCN(CC5)[C]6(C)COC[CH]6O)c(Cl)cc4cn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]1(COC[C@@H]1O)N2CCC(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)[C@H]5C[C@@H]5c6cnn(c6)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(COCC1O)N2CCC(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)C5CC5c6cnn(c6)C |
