Geometry & MOs

Info

ID:	80466
PubChem CID:	49834588
Reduced:	ClON8C26H31 (1)
Stoich.:	ABC8D26E31 (1)
Weight, g/mol:	406.225643
ΔH_f, kcal/mol:	81.87
Dipole, Da:	9.3
IP(EA), eV:	-7.88(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)NC3=NC(=NC=C3Cl)NC4=C(C=C(C=C4)N5CCC(CC5)N(C)C)OC)C=N1

DOS

IR

Vibrations