A4E
Summary
| Name: | 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone |
| Formula: | C30 H43 F N5 O3 |
| Formal charge: | 1 |
| Formula weight: | 540.693 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/p+1/t20-,21-,25-/m1/s1 |
| InChIKey | InChI | 1.03 | YCXOHEXZVKOGEV-DNRQZRRGSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@H](C[NH2+]1)CN5CCOC[C@H]5C |
| SMILES | CACTVS | 3.385 | C[CH]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[CH](C[NH2+]1)CN5CCOC[CH]5C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1CN([C@H](C[NH2+]1)CN2CCOC[C@H]2C)CC(=O)N3CC(c4c3cc(c(n4)CO)Cc5ccc(cc5)F)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CN(C(C[NH2+]1)CN2CCOCC2C)CC(=O)N3CC(c4c3cc(c(n4)CO)Cc5ccc(cc5)F)(C)C |
