Geometry & MOs

Info

ID:

334013

PubChem CID:

127252565

Reduced:

SN6O8C36H48 (1)

Stoich.:

AB6C8D36E48 (1)

Weight, g/mol:

498.28422

ΔHf, kcal/mol:

-252.95

Dipole, Da:

1.47

IP(EA), eV:

 -8.52(-0.49)

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-[(10aS)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanamide

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)N1CCN(CC1)S(=O)(=O)C2=C(NN=C2C)C)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations