General Information of the Compound
| Compound ID |
CP0453785
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,4R)-tert-butyl 3-((S)-6-chloro-3-(2-cyanopropan-2-yl)-5-methyl-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-ylcarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H38ClF2N3O4
|
||||||||||||||||||
| Molecular Weight |
614.133
|
||||||||||||||||||
| Canonical SMILES |
Cc1cc2[C@H](OC3(CCN(CC3)C(=O)[C@@H]3CN(C[C@H]3c3ccc(F)cc3F)C(=O)OC(C)(C)C)c2cc1Cl)C(C)(C)C#N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H38ClF2N3O4/c1-19-13-22-25(15-26(19)34)33(42-28(22)32(5,6)18-37)9-11-38(12-10-33)29(40)24-17-39(30(41)43-31(2,3)4)16-23(24)21-8-7-20(35)14-27(21)36/h7-8,13-15,23-24,28H,9-12,16-17H2,1-6H3/t23-,24+,28-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KAYGSPNQAOWJST-JPYHZWLXSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound