rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-1-[(3-methoxyphenyl)acetyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-1-[(3-methoxyphenyl)acetyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-1-[(3-methoxyphenyl)acetyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | S731-0014 |
| Compound Name: | rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-1-[(3-methoxyphenyl)acetyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one |
| Molecular Weight: | 517.67 |
| Molecular Formula: | C31 H39 N3 O4 |
| Smiles: | COc1cccc(CC(N2CCCCCCNC([C@H]3C[C@@H](C[C@@H]23)C(N2CCc3ccccc3C2)=O)=O)=O)c1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.8076 |
| logD: | 3.8076 |
| logSw: | -4.0085 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 65.201 |
| InChI Key: | JMXGHOLVLMOJPP-KZQOYIJHSA-N |