A1B66
Summary
| Name: | (2S)-N-methyl-N-{6-methyl-2-[(4aS,5aR)-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]-1H-1,3-benzimidazol-5-yl}-2-(morpholin-4-yl)propanamide |
| Formula: | C25 H32 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 448.561 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-N-methyl-N-{6-methyl-2-[(4aS,5aR)-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]-1H-1,3-benzimidazol-5-yl}-2-(morpholin-4-yl)propanamide |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-~{N}-[2-[(4~{a}~{S},5~{a}~{R})-5~{a}-methyl-4,4~{a},5,6-tetrahydro-1~{H}-cyclopropa[f]indazol-3-yl]-6-methyl-1~{H}-benzimidazol-5-yl]-~{N}-methyl-2-morpholin-4-yl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C(=O)N(C)c1cc2nc([NH]c2cc1C)c1n[NH]c2CC3(C)CC3Cc21)N1CCOCC1 |
| InChI | InChI | 1.06 | InChI=1S/C25H32N6O2/c1-14-9-18-19(11-21(14)30(4)24(32)15(2)31-5-7-33-8-6-31)27-23(26-18)22-17-10-16-12-25(16,3)13-20(17)28-29-22/h9,11,15-16H,5-8,10,12-13H2,1-4H3,(H,26,27)(H,28,29)/t15-,16+,25+/m0/s1 |
| InChIKey | InChI | 1.06 | DVXKDRBZBOJVGG-JAUXOLPYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1CCOCC1)C(=O)N(C)c2cc3nc([nH]c3cc2C)c4n[nH]c5C[C@@]6(C)C[C@H]6Cc45 |
| SMILES | CACTVS | 3.385 | C[CH](N1CCOCC1)C(=O)N(C)c2cc3nc([nH]c3cc2C)c4n[nH]c5C[C]6(C)C[CH]6Cc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc2c(cc1N(C)C(=O)[C@H](C)N3CCOCC3)nc([nH]2)c4c5c([nH]n4)C[C@]6(C[C@H]6C5)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc2c(cc1N(C)C(=O)C(C)N3CCOCC3)nc([nH]2)c4c5c([nH]n4)CC6(CC6C5)C |
