Geometry & MOs

Info

ID:	333265
PubChem CID:	127251817
Reduced:	ON3C12H14 (2)
Stoich.:	AB3C12D14 (2)
Weight, g/mol:	402.216809
ΔH_f, kcal/mol:	-26.91
Dipole, Da:	6.77
IP(EA), eV:	-8.53(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

isoquinolin-1-yl-[3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC(=O)N1CCC2=C(C1)C(=NC(=N2)C3CCN(C3)C(=O)CC4=CNC5=CC=CC=C54)NC

DOS

IR

Vibrations