Geometry & MOs

Info

ID:

334261

PubChem CID:

127252813

Reduced:

N5O6C39H49 (1)

Stoich.:

A5B6C39D49 (1)

Weight, g/mol:

452.278741

ΔHf, kcal/mol:

-170.92

Dipole, Da:

3.73

IP(EA), eV:

 -8.61(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-methylbutanamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations