ESH
Summary
| Name: | 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPROPYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BENZENECARBOXIMIDAMIDE |
| Formula: | C26 H31 Cl N4 O |
| Formal charge: | 0 |
| Formula weight: | 451.004 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-[(1R,3aS,4R,8aS,8bR)-2-(4-chlorobenzyl)-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-chlorophenyl)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 | Clc1ccc(cc1)CN2C(=O)C5C(C2C(C)C)C3N(CCC3)C5c4ccc(C(=[N@H])N)cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@@H]1[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C(=O)N1Cc4ccc(Cl)cc4)c5ccc(cc5)C(N)=N |
| SMILES | CACTVS | 3.341 | CC(C)[CH]1[CH]2[CH]3CCCN3[CH]([CH]2C(=O)N1Cc4ccc(Cl)cc4)c5ccc(cc5)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)Cc5ccc(cc5)Cl)C(C)C)/N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc(cc1)C2C3C(C4N2CCC4)C(N(C3=O)Cc5ccc(cc5)Cl)C(C)C)N |
| InChI | InChI | 1.03 | InChI=1S/C26H31ClN4O/c1-15(2)23-21-20-4-3-13-30(20)24(17-7-9-18(10-8-17)25(28)29)22(21)26(32)31(23)14-16-5-11-19(27)12-6-16/h5-12,15,20-24H,3-4,13-14H2,1-2H3,(H3,28,29)/t20-,21-,22-,23+,24-/m0/s1 |
| InChIKey | InChI | 1.03 | LVAIBFBNGXNDPW-NLPWIYRPSA-N |
