348
Summary
| Name: | 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE |
| Formula: | C27 H34 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 446.584 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-[(1R,3aS,4R,8aS,8bR)-2-(4-methoxybenzyl)-1-(1-methylethyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide |
| OpenEye OEToolkits | 1.5.0 | 4-[(1R,3aS,4R,5S,8aS,8bR)-2-[(4-methoxyphenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[4,3-a]pyrrolizin-4-yl]benzenecarboximidamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C3N(C(C4C1N(CCC1)C(c2ccc(C(=[N@H])N)cc2)C34)C(C)C)Cc5ccc(OC)cc5 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(CN2[C@H](C(C)C)[C@H]3[C@@H]4CCCN4[C@H]([C@H]3C2=O)c5ccc(cc5)C(N)=N)cc1 |
| SMILES | CACTVS | 3.341 | COc1ccc(CN2[CH](C(C)C)[CH]3[CH]4CCCN4[CH]([CH]3C2=O)c5ccc(cc5)C(N)=N)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2CCC4)[C@H](N(C3=O)Cc5ccc(cc5)OC)C(C)C)/N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc(cc1)C2C3C(C4N2CCC4)C(N(C3=O)Cc5ccc(cc5)OC)C(C)C)N |
| InChI | InChI | 1.03 | InChI=1S/C27H34N4O2/c1-16(2)24-22-21-5-4-14-30(21)25(18-8-10-19(11-9-18)26(28)29)23(22)27(32)31(24)15-17-6-12-20(33-3)13-7-17/h6-13,16,21-25H,4-5,14-15H2,1-3H3,(H3,28,29)/t21-,22-,23-,24+,25-/m0/s1 |
| InChIKey | InChI | 1.03 | XETNTDPUFDNJKX-BDUWWWMKSA-N |
