Geometry & MOs

Info

ID:	396578
PubChem CID:	135028795
Reduced:	OSN4C30H36 (1)
Stoich.:	ABC4D30E36 (1)
Weight, g/mol:	474.176642
ΔH_f, kcal/mol:	35.14
Dipole, Da:	4.78
IP(EA), eV:	-8.27(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 5-oxo-4-[2-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2H-pyrrole-1-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)NC(=S)N[C@@H]([C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)C4=C5C=C(C=CC5=NC=C4)OC)C

DOS

IR

Vibrations