Geometry & MOs

Info

ID:

427958

PubChem CID:

135165582

Reduced:

ClO5N8C44H53 (1)

Stoich.:

AB5C8D44E53 (1)

Weight, g/mol:

688.350382

ΔHf, kcal/mol:

-144.05

Dipole, Da:

4.42

IP(EA), eV:

 -8.68(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[2-chloro-3-[2-[methyl-(5-methyl-1-propyl-3,6-dihydro-2H-pyridin-4-yl)amino]propanoylamino]phenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methyl-2-oxopyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1NC(=O)C2=NC3=C(N2C)CCN(C3)C4CCC(CC4)O)C5=C(C(=CC=C5)NC(=O)C6=NC7=C(N6C)CCN(C7)CC89CCC(C8)(CC9)C(=O)O)Cl

DOS

IR

Vibrations