UIQ
Summary
| Name: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ISOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE |
| Formula: | C27 H32 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 460.568 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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=C1N(C(C(C)C)C4C1C(c2ccc(C(=[N@H])N)cc2)N3CCCC34)Cc5ccc6OCOc6c5 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@@H]1[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C(=O)N1Cc4ccc5OCOc5c4)c6ccc(cc6)C(N)=N |
| SMILES | CACTVS | 3.341 | CC(C)[CH]1[CH]2[CH]3CCCN3[CH]([CH]2C(=O)N1Cc4ccc5OCOc5c4)c6ccc(cc6)C(N)=N |
| 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)Cc5ccc6c(c5)OCO6)C(C)C)\N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc(cc1)C2C3C(C4N2CCC4)C(N(C3=O)Cc5ccc6c(c5)OCO6)C(C)C)N |
| InChI | InChI | 1.03 | InChI=1S/C27H32N4O3/c1-15(2)24-22-19-4-3-11-30(19)25(17-6-8-18(9-7-17)26(28)29)23(22)27(32)31(24)13-16-5-10-20-21(12-16)34-14-33-20/h5-10,12,15,19,22-25H,3-4,11,13-14H2,1-2H3,(H3,28,29)/t19-,22-,23-,24+,25-/m0/s1 |
| InChIKey | InChI | 1.03 | TZROHICTGLJYJF-FTSNLURZSA-N |
