CHEMBL134677
C₂₂H₂₄N₂O₈·444.400 g/mol·CID 19432945
IUPAC: 2-[[3-(1,3-benzoxazol-5-yloxy)propylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
Also known as: SCHEMBL9090078
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
444.400g/mol
Exact Mass
444.153266Da
Monoisotopic Mass
444.153266Da
XLogP
—
Polar Surface Area
151.0Ų
Complexity
510
Formal Charge
0
H-Bond Donors
4
H-Bond Acceptors
10
Rotatable Bonds
8
Heavy Atoms
32
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 444.4 g/mol
MW ≤ 500
? —
LogP ≤ 5
✓ 4
H-bond donors ≤ 5
✓ 10
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C20H22N2O4.C2H2O4/c23-15-4-2-14-3-5-17(26-20(14)10-15)12-21-8-1-9-24-16-6-7-19-18(11-16)22-13-25-19;3-1(4)2(5)6/h2,4,6-7,10-11,13,17,21,23H,1,3,5,8-9,12H2;(H,3,4)(H,5,6)
Isomers8 compounds with formula C₂₂H₂₄N₂O₈
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54675776 · 444.4 g/mol
4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54685734 · 444.4 g/mol
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54671203 · 444.4 g/mol
(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54699147 · 444.4 g/mol
(4R,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54682506 · 444.4 g/mol
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536 · 444.4 g/mol
2-[[3-(1,3-benzoxazol-6-yloxy)propylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
CID 19432944 · 444.4 g/mol
(4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate
CID 51580080 · 444.4 g/mol