Geometry & MOs

Info

ID:

436645

PubChem CID:

135206529

Reduced:

FN3O4C28H40 (1)

Stoich.:

AB3C4D28E40 (1)

Weight, g/mol:

650.358054

ΔHf, kcal/mol:

-215.32

Dipole, Da:

7.61

IP(EA), eV:

 -8.87(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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=NC=C(C(=C1[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=C(N=C(C=C3)OCC(C)C)F

DOS

IR

Vibrations