X2D
Summary
| Name: | 6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| Formula: | C22 H29 Cl N4 O |
| Formal charge: | 0 |
| Formula weight: | 400.945 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| OpenEye OEToolkits | 1.7.2 | 6-[[(3R,4R)-4-[2-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cccc(c1)C4CC4NCCOC2C(CNC2)Cc3nc(N)cc(c3)C |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@@H]3C[C@H]3c4cccc(Cl)c4)c1 |
| SMILES | CACTVS | 3.370 | Cc1cc(N)nc(C[CH]2CNC[CH]2OCCN[CH]3C[CH]3c4cccc(Cl)c4)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@@H]3C[C@H]3c4cccc(c4)Cl |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1cc(nc(c1)N)CC2CNCC2OCCNC3CC3c4cccc(c4)Cl |
| InChI | InChI | 1.03 | InChI=1S/C22H29ClN4O/c1-14-7-18(27-22(24)8-14)10-16-12-25-13-21(16)28-6-5-26-20-11-19(20)15-3-2-4-17(23)9-15/h2-4,7-9,16,19-21,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19+,20-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | SLFXGXAWJWFFCO-RCOXNQKVSA-N |
