Geometry & MOs

Info

ID:

436829

PubChem CID:

135212050

Reduced:

O3N6C37H50 (1)

Stoich.:

A3B6C37D50 (1)

Weight, g/mol:

591.32094

ΔHf, kcal/mol:

-110.06

Dipole, Da:

4.32

IP(EA), eV:

 -8.86(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[6-(2-methoxyphenyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethylpyridin-3-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)C2=CC3=C(CN(CC3)C4=NC(=NC=C4)N5CCC(CC5)C(C)(C)O)C=C2)N6CCC(CC6)(C)C)CC(=O)O

DOS

IR

Vibrations