Geometry & MOs

Info

ID:

436653

PubChem CID:

135206632

Reduced:

O3N7C37H45 (1)

Stoich.:

A3B7C37D45 (1)

Weight, g/mol:

661.364635

ΔHf, kcal/mol:

-42.96

Dipole, Da:

6.33

IP(EA), eV:

 -8.59(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)C(C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=CC4=C(CN(CC4)C5=NC=CC(=N5)C6=NC=CN=C6)C=C3

DOS

IR

Vibrations