Geometry & MOs

Info

ID:	66472
PubChem CID:	46504638
Reduced:	N3O5C31H31 (1)
Stoich.:	A3B5C31D31 (1)
Weight, g/mol:	451.174336
ΔH_f, kcal/mol:	-112.38
Dipole, Da:	4.02
IP(EA), eV:	-8.95(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3,5-dimethoxybenzoyl)amino]-1-oxo-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)C(=O)NN2C=C(C3=CC=CC=C3C2=O)C(=O)N4CCC(CC4)CC5=CC=CC=C5)OC

DOS

IR

Vibrations