Geometry & MOs

Info

ID:

334877

PubChem CID:

127253683

Reduced:

N5O6C36H43 (1)

Stoich.:

A5B6C36D43 (1)

Weight, g/mol:

520.232185

ΔHf, kcal/mol:

-159.41

Dipole, Da:

5.52

IP(EA), eV:

 -8.76(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-2-[4-[(10aS)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)N[C@@H](C)C1=NC2=CC=CC=C2N1)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations