Geometry & MOs

Info

ID:	180656
PubChem CID:	76665030
Reduced:	FO2N7C23H30 (1)
Stoich.:	AB2C7D23E30 (1)
Weight, g/mol:	406.24811
ΔH_f, kcal/mol:	-69.25
Dipole, Da:	5.98
IP(EA), eV:	-7.7(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(4-piperidin-4-ylanilino)-6-pyrimidin-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one

Drug info:

PubChemData

Smile

CC1CN(CCO1)C2=C(C=C(C=C2)NC3C4C(CCNC4=O)CC(N3)C5=CN=C(C=N5)N)F

DOS

IR

Vibrations