C1CN(CCN1)C2=CC=C(C=C2)N=CC3=C(NC(=O)C4=C3C=C(C=C4)I)O
Name: 3-hydroxy-6-iodo-4-[(4-piperazin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one
SMILES: C1CN(CCN1)C2=CC=C(C=C2)N=CC3=C(NC(=O)C4=C3C=C(C=C4)I)O

Molecular Processing

Molecular formula
C20H19IN4O2
Molecular weight
474.3
Exact mass
474.0553
XLogP
3
TPSA
80.72
H-bond donors
3
H-bond acceptors
5
Rotatable bonds
3
Heavy atoms
27
Rings
4
Aromatic rings
3
Saturated rings
1
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.2
Molar refractivity
117.73

Supplementary Information

InChIKey: PLVPOWQZADMJND-UHFFFAOYSA-N
Synonyme
(4Z)-6-Iodo-4-{[(4-piperazin-1-ylphenyl)amino]methylene)isoquinoline-1,3(2H,4H)-dione(4Z)-6-Iodo-4-{[(4-piperazin-1-ylphenyl)amino]methylene}isoquinoline-1,3(2H,4H)-dioneSCHEMBL3566057SCHEMBL3566058ZNGQKYGQEPWXBC-PDGQHHTCSA-N
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