CC1CCCN(C1CN)C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3
Name: [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILES: CC1CCCN(C1CN)C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3

Molecular Processing

Molecular formula
C17H23N5O
Molecular weight
313.41
Exact mass
313.1903
XLogP
1.78
TPSA
77.04
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
3
Heavy atoms
23
Rings
3
Aromatic rings
2
Saturated rings
1
Aliphatic rings
1
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.471
Molar refractivity
88.37

Supplementary Information

InChIKey: HQMPKYFLTGYHOK-CZUORRHYSA-N
Synonyme
SCHEMBL15175431HQMPKYFLTGYHOK-CZUORRHYSA-N((2S,3R)-2-(Aminomethyl)-3-methylpiperidin-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanonerac-((2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
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