HW8
Summary
| Name: | 4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine |
| Formula: | C21 H30 N4 O |
| Formal charge: | 0 |
| Formula weight: | 354.489 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine |
| OpenEye OEToolkits | 1.7.6 | 4-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(CCCCCc1ncccc1)C2C(CNC2)Cc3nc(N)cc(c3)C |
| InChI | InChI | 1.03 | InChI=1S/C21H30N4O/c1-16-11-19(25-21(22)12-16)13-17-14-23-15-20(17)26-10-6-2-3-7-18-8-4-5-9-24-18/h4-5,8-9,11-12,17,20,23H,2-3,6-7,10,13-15H2,1H3,(H2,22,25)/t17-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | CSFKTRORRCGDRY-XLIONFOSSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc3ccccn3)c1 |
| SMILES | CACTVS | 3.370 | Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3ccccn3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3ccccn3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3ccccn3 |
