Geometry & MOs

Info

ID:

436642

PubChem CID:

135206480

Reduced:

FN3O5C32H40 (1)

Stoich.:

AB3C5D32E40 (1)

Weight, g/mol:

650.358054

ΔHf, kcal/mol:

-213.94

Dipole, Da:

9.51

IP(EA), eV:

 -8.67(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

Drug info:

PubChemData

Smile

CC1(CCN(CC1)C2=C(C(=NC=C2C3=NC=C(C=C3)OCCC4=CC=C(C=C4)F)CO)C(C(=O)O)OC(C)(C)C)C

DOS

IR

Vibrations