N-[(8S,9aS)-1,3,3-trioxo-2-propyloctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]isoquinoline-1-carboxamide
Chemical Structure Depiction of
N-[(8S,9aS)-1,3,3-trioxo-2-propyloctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]isoquinoline-1-carboxamide
N-[(8S,9aS)-1,3,3-trioxo-2-propyloctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]isoquinoline-1-carboxamide
Compound characteristics
| Compound ID: | S740-0946 |
| Compound Name: | N-[(8S,9aS)-1,3,3-trioxo-2-propyloctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]isoquinoline-1-carboxamide |
| Molecular Weight: | 416.5 |
| Molecular Formula: | C20 H24 N4 O4 S |
| Smiles: | CCCN1C([C@@H]2C[C@@H](CN2CCS1(=O)=O)NC(c1c2ccccc2ccn1)=O)=O |
| Stereo: | ABSOLUTE |
| logP: | 0.4155 |
| logD: | 0.4154 |
| logSw: | -2.4923 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.76 |
| InChI Key: | NFCGCBZPBXVIFE-NVXWUHKLSA-N |