Geometry & MOs

Info

ID:

436664

PubChem CID:

135207227

Reduced:

O5N6C39H52 (1)

Stoich.:

A5B6C39D52 (1)

Weight, g/mol:

684.399919

ΔHf, kcal/mol:

-169.48

Dipole, Da:

9.68

IP(EA), eV:

 -8.65(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethylpyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=CC4=C(CN(CC4)C5=NC(=NC=C5)N6C7COCC6COC7)C=C3

DOS

IR

Vibrations