CC#CCN1C2=C(C(=O)N(NC2=O)C)N=C1N3CCCC(C3)NC(=O)OC(C)(C)C
Name: tert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-4,7-dioxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl]carbamate
SMILES: CC#CCN1C2=C(C(=O)N(NC2=O)C)N=C1N3CCCC(C3)NC(=O)OC(C)(C)C

Molecular Processing

Molecular formula
C20H28N6O4
Molecular weight
416.48
Exact mass
416.2172
XLogP
0.94
TPSA
114.25
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
3
Heavy atoms
30
Rings
3
Aromatic rings
2
Saturated rings
1
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.6
Molar refractivity
113.65

Supplementary Information

InChIKey: YSANNWRQMJNMSF-CYBMUJFWSA-N
Synonyme
SCHEMBL4808975YSANNWRQMJNMSF-CYBMUJFWSA-N(R)-1-(but-2-ynyl)-2-(3-tert-butoxycarbonylamino-piperidin-1-yl)-5-methyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione
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