Geometry & MOs

Info

ID:	80380
PubChem CID:	49834221
Reduced:	SO2N8C28H36 (1)
Stoich.:	AB2C8D28E36 (1)
Weight, g/mol:	378.194343
ΔH_f, kcal/mol:	6.52
Dipole, Da:	6.19
IP(EA), eV:	-8.45(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-methoxyphenyl)-4-(2-piperidin-1-ylethoxy)-2H-isoquinolin-1-one

Drug info:

PubChemData

Smile

CCC1=CC2=C(N1)C=NC=C2C3=NC4=C(C(=N3)N5CCOCC5)SC(=C4)CN6CCN(CC6)C(C)(C)C(=O)N

DOS

IR

Vibrations