JWZ
Summary
| Name: | 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide |
| Formula: | C35 H57 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 607.873 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[3-[8-[2-[(1~{S},2~{S},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propyl-methyl-amino]methyl]-4-oxidanyl-piperidine-1-carboximidamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C35H57N7O2/c1-33(2)28-11-10-27(30(33)24-28)12-19-39-20-15-35(16-21-39)31(43)41(26-42(35)29-8-5-4-6-9-29)18-7-17-38(3)25-34(44)13-22-40(23-14-34)32(36)37/h4-6,8-9,27-28,30,44H,7,10-26H2,1-3H3,(H3,36,37)/t27-,28-,30-/m0/s1 |
| InChIKey | InChI | 1.03 | BOKDSYBHRKGRCS-XEVVZDEMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CCCN1CN(c2ccccc2)[C@]3(CCN(CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)CC3)C1=O)CC6(O)CCN(CC6)C(N)=N |
| SMILES | CACTVS | 3.385 | CN(CCCN1CN(c2ccccc2)[C]3(CCN(CC[CH]4CC[CH]5C[CH]4C5(C)C)CC3)C1=O)CC6(O)CCN(CC6)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\N1CCC(CC1)(CN(C)CCCN2CN(C3(C2=O)CCN(CC3)CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)c6ccccc6)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2CCC(C1C2)CCN3CCC4(CC3)C(=O)N(CN4c5ccccc5)CCCN(C)CC6(CCN(CC6)C(=N)N)O)C |
