Geometry & MOs

Info

ID:

436819

PubChem CID:

135211886

Reduced:

O3N7C42H51 (1)

Stoich.:

A3B7C42D51 (1)

Weight, g/mol:

576.297952

ΔHf, kcal/mol:

-38.0

Dipole, Da:

7.89

IP(EA), eV:

 -8.57(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyridin-2-yl]methanol

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)NCCCN2CCCCC2)C3=CC4=C(CN(CC4)C5=NC=NC6=C5OC7=CC=CC=C76)C=C3)N8CCC(CC8)(C)C)CC(=O)O

DOS

IR

Vibrations