이름: 4-[6-(4-Hydroxy-phenyl)-3-{(E)-2-[4-(piperidine-1-carbonyl)phenyl]-vinyl}-1-(tetrahydro-pyran-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]-piperazine-1-carboxylic acid tert-butyl ester
SMILES:
CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(-c3ccc(O)cc3)nc3c2c(/C=C/c2ccc(C(=O)N4CCCCC4)cc2)nn3C2CCCCO2)CC1Molecular Processing
Molecular formula
C41H48N6O6
Molecular weight
720.87
Exact mass
720.3635
XLogP
6.99
TPSA
130.33
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
6
Heavy atoms
53
Rings
7
Aromatic rings
4
Saturated rings
3
Aliphatic rings
3
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
12
Covalent units
1
Fraction Csp3
0.439
Molar refractivity
202.3
Supplementary Information
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