Geometry & MOs

Info

ID:

179566

PubChem CID:

76501046

Reduced:

N3O6C18H25 (2)

Stoich.:

A3B6C18D25 (2)

Weight, g/mol:

690.354799

ΔHf, kcal/mol:

-450.35

Dipole, Da:

6.08

IP(EA), eV:

 -9.5(-2.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[2-[[7-chloro-3-(3,5-dimethylphenyl)-6-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-yl]oxy]ethyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)CC(C=O)(C1=C2C(=C(C=C1)C(CC(C)C)(C(=O)NC(=O)O)N(C(CCN)CO)NC(=O)O)C(=O)C3=C(C=CC(=C3C2=O)O)O)NC(CCN)CO

DOS

IR

Vibrations