COC1=CC=CC=C1C(C2=CN=C(C=C2)NC(=O)C3(CC3)C4=CC5=C(C=C4)OCO5)OS(=O)(=O)C
Name: [[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate
SMILES: COC1=CC=CC=C1C(C2=CN=C(C=C2)NC(=O)C3(CC3)C4=CC5=C(C=C4)OCO5)OS(=O)(=O)C

Molecular Processing

Molecular formula
C25H24N2O7S
Molecular weight
496.54
Exact mass
496.1304
XLogP
3.55
TPSA
113.05
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
8
Heavy atoms
35
Rings
5
Aromatic rings
3
Saturated rings
1
Aliphatic rings
2
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.28
Molar refractivity
127.11

Supplementary Information

InChIKey: TZHXGHWXINTOPS-UHFFFAOYSA-N
Synonyme
SCHEMBL1083116TZHXGHWXINTOPS-UHFFFAOYSA-N(6-(1-(benzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)pyridin-3-yl)(2-methoxyphenyl)methyl methanesulfonate
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