Geometry & MOs

Info

ID:	222729
PubChem CID:	85332175
Reduced:	O3N5H27C29 (1)
Stoich.:	A3B5C27D29 (1)
Weight, g/mol:	493.236542
ΔH_f, kcal/mol:	-16.91
Dipole, Da:	8.01
IP(EA), eV:	-8.61(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[6,7-dimethyl-2-[3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate

Drug info:

PubChemData

Smile

CC(C(=O)NC1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)C)NC(=O)CC4=CNC5=CC=CC=C54

DOS

IR

Vibrations