3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
C₁₇H₁₉NO₃·285.340 g/mol·CID 4253
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
285.340g/mol
Exact Mass
285.136493Da
Monoisotopic Mass
285.136493Da
XLogP
0.8
Polar Surface Area
52.9Ų
Complexity
494
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
4
Rotatable Bonds
0
Heavy Atoms
21
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 285.3 g/mol
MW ≤ 500
✓ 0.8
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3
Isomers8 compounds with formula C₁₇H₁₉NO₃
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5288826 · 285.3 g/mol
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 638024 · 285.3 g/mol
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5284570 · 285.3 g/mol
(4R,4aR,7S,7aR,12bS)-9-methoxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 9925873 · 285.3 g/mol
(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 1548912 · 285.3 g/mol
(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 440989 · 285.3 g/mol
(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 160487 · 285.3 g/mol
(4S,4aS,7R,7aS,12bR)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5479215 · 285.3 g/mol