2EI
Summary
| Name: | 2-methyl-5-[[3-[1-[(3~{S},5~{R})-5-methyl-1-propanoyl-pyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one |
| Formula: | C32 H33 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 535.636 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-methyl-5-[[3-[1-[(3~{S},5~{R})-5-methyl-1-propanoyl-pyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H33N5O3/c1-4-30(38)36-18-26(14-21(36)2)37-19-29(23-10-12-33-13-11-23)31(34-37)24-6-5-7-27(16-24)40-20-22-8-9-28-25(15-22)17-35(3)32(28)39/h5-13,15-16,19,21,26H,4,14,17-18,20H2,1-3H3/t21-,26+/m1/s1 |
| InChIKey | InChI | 1.06 | XNXURTFOXXUXIA-RLWLMLJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1C[C@H](C[C@H]1C)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4 |
| SMILES | CACTVS | 3.385 | CCC(=O)N1C[CH](C[CH]1C)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1C[C@H](C[C@H]1C)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c4)CN(C5=O)C)c6ccncc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CC(CC1C)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c4)CN(C5=O)C)c6ccncc6 |
