RXU
Summary
| Name: | 2-[(3'S)-6-chloro-2'-oxo-1'-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide |
| Formula: | C24 H27 Cl N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 438.95 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(3'S)-6-chloro-2'-oxo-1'-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide |
| OpenEye OEToolkits | 2.0.7 | 2-[(4~{S})-6-chloranyl-2'-oxidanylidene-1'-(5,6,7,8-tetrahydroisoquinolin-4-yl)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-~{N}-methyl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3CCCCc32)C1 |
| InChI | InChI | 1.06 | InChI=1S/C24H27ClN4O2/c1-26-22(30)14-28-13-17-6-7-18(25)10-20(17)24(15-28)8-9-29(23(24)31)21-12-27-11-16-4-2-3-5-19(16)21/h6-7,10-12H,2-5,8-9,13-15H2,1H3,(H,26,30)/t24-/m1/s1 |
| InChIKey | InChI | 1.06 | HGSRDUTVEZMNMN-XMMPIXPASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]3(CCN(C3=O)c4cncc5CCCCc45)C1 |
| SMILES | CACTVS | 3.385 | CNC(=O)CN1Cc2ccc(Cl)cc2[C]3(CCN(C3=O)c4cncc5CCCCc45)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4CCCC5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4CCCC5)Cl |
