Geometry & MOs

Info

ID:	448589
PubChem CID:	135292107
Reduced:	O2N7C27H37 (1)
Stoich.:	A2B7C27D37 (1)
Weight, g/mol:	456.252526
ΔH_f, kcal/mol:	17.45
Dipole, Da:	5.06
IP(EA), eV:	-8.54(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-cyclopropyl-4-(6-cyclopropyl-5-isoquinolin-5-ylpyridin-2-yl)piperazin-1-yl]-3-methoxypropan-1-one

Drug info:

PubChemData

Smile

C[C@@H]1CN(CCN1C(CCOC)O)C2=NC(=C(C=C2C#N)C3=CN=C(C=C3)N4CCNCC4)C5CC5

DOS

IR

Vibrations