Geometry & MOs

Info

ID:	66460
PubChem CID:	46504617
Reduced:	O3N5C31H33 (1)
Stoich.:	A3B5C31D33 (1)
Weight, g/mol:	536.278741
ΔH_f, kcal/mol:	-25.93
Dipole, Da:	8.33
IP(EA), eV:	-8.17(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(4-benzylpiperidine-1-carbonyl)-1-oxoisoquinolin-2-yl]-4-(diethylamino)benzamide

Drug info:

PubChemData

Smile

CCN(CC)C1=CC=C(C=C1)C(=O)NN2C=C(C3=CC=CC=C3C2=O)C(=O)N4CCN(CC4)C5=CC=CC=C5

DOS

IR

Vibrations