Geometry & MOs

Info

ID:

178484

PubChem CID:

76336141

Reduced:

ClO2N3H18C22 (2)

Stoich.:

AB2C3D18E22 (2)

Weight, g/mol:

742.326754

ΔHf, kcal/mol:

-23.46

Dipole, Da:

1.68

IP(EA), eV:

 -8.22(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-(4-methylisoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(5-methylisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)C(=O)C2=NC=C(C3=CC=CC=C32)Cl)C(=O)NC4=CC=C(C=C4)/C=C/C5=CC=C(C=C5)NC(=O)[C@@H]6CCCN6C(=O)C7=NC=C(C8=CC=CC=C87)Cl

DOS

IR

Vibrations