Geometry & MOs

Info

ID:

84368

PubChem CID:

49866065

Reduced:

N2O7C35H42 (1)

Stoich.:

A2B7C35D42 (1)

Weight, g/mol:

616.314852

ΔHf, kcal/mol:

-228.79

Dipole, Da:

8.37

IP(EA), eV:

 -8.74(-0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (3S,6R,11aS)-3-benzyl-7,8,10-trimethoxy-9-methyl-4-oxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C2=C([C@@H](N3[C@@H](C2)CN([C@H](C3=O)CC4=CC=CC=C4)C(=O)OC(C)C)COCC5=CC=CC=C5)C(=C1OC)OC)OC

DOS

IR

Vibrations