3-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]-8-methoxy-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrimido[5,4-b]indol-4-one
Chemical Structure Depiction of
3-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]-8-methoxy-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrimido[5,4-b]indol-4-one
3-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]-8-methoxy-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrimido[5,4-b]indol-4-one
Compound characteristics
Compound ID: | C661-0166 |
Compound Name: | 3-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]-8-methoxy-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrimido[5,4-b]indol-4-one |
Molecular Weight: | 434.52 |
Molecular Formula: | C23 H22 N4 O3 S |
Smiles: | COc1ccc2c(c1)c1c(C(N(CCC(N3CCc4ccccc4C3)=O)C(N1)=S)=O)[nH]2 |
Stereo: | ACHIRAL |
logP: | 2.7611 |
logD: | 2.761 |
logSw: | -3.3426 |
Hydrogen bond acceptors count: | 7 |
Hydrogen bond donors count: | 2 |
Polar surface area: | 58.853 |
InChI Key: | QTJRPVLVAWWYSI-UHFFFAOYSA-N |