Geometry & MOs

Info

ID:	80467
PubChem CID:	49834593
Reduced:	N2O3C25H30 (1)
Stoich.:	A2B3C25D30 (1)
Weight, g/mol:	406.225643
ΔH_f, kcal/mol:	-85.53
Dipole, Da:	7.46
IP(EA), eV:	-8.22(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-methoxyphenyl)-5-methyl-4-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one

Drug info:

PubChemData

Smile

CC1=C2C(=CC=C1)C(=O)NC(=C2OCCCN3CCCCC3)C4=CC(=CC=C4)OC

DOS

IR

Vibrations