COc1cc2nc(-c3cccc([N+](=O)[O-])c3)nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c2cc1O
Name: tert-butyl 5-[[6-hydroxy-7-methoxy-2-(3-nitrophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate
SMILES: COc1cc2nc(-c3cccc([N+](=O)[O-])c3)nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c2cc1O

Molecular Processing

Molecular formula
C27H24N6O6
Molecular weight
528.53
Exact mass
528.1757
XLogP
5.8
TPSA
154.53
H-bond donors
2
H-bond acceptors
10
Rotatable bonds
5
Heavy atoms
39
Rings
5
Aromatic rings
5
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
12
Covalent units
1
Fraction Csp3
0.185
Molar refractivity
144.49

Supplementary Information

InChIKey: SSNFXBNPHORFNV-UHFFFAOYSA-N
Synonyme
SCHEMBL877216SSNFXBNPHORFNV-UHFFFAOYSA-Ntert-butyl 5-(6-hydroxy-7-methoxy-2-(3-nitrophenyl)quinazolin-4-ylamino)-1H-indazole-1-carboxylate
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