Geometry & MOs

Info

ID:	187444
PubChem CID:	77572285
Reduced:	ISF2N3O4C22H26 (1)
Stoich.:	ABC2D3E4F22G26 (1)
Weight, g/mol:	584.285952
ΔH_f, kcal/mol:	-188.14
Dipole, Da:	5.38
IP(EA), eV:	-8.92(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[1-[7-but-2-ynyl-1-[(4-cyanoisoquinolin-3-yl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperidin-3-yl]carbamate

Drug info:

PubChemData

Smile

CCS(=O)(=O)NC1N(C=CO1)C(CC2=CC(=CC(=C2)F)F)C(CNCC3=CC(=CC=C3)I)O

DOS

IR

Vibrations