Geometry & MOs

Info

ID:	133780
PubChem CID:	51589074
Reduced:	O2N7C21H23 (1)
Stoich.:	A2B7C21D23 (1)
Weight, g/mol:	414.216809
ΔH_f, kcal/mol:	52.03
Dipole, Da:	17.18
IP(EA), eV:	-8.12(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

pyridin-4-yl-[(3R)-3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone

Drug info:

PubChemData

Smile

C1C[NH+](CC2=C1C(=NC(=N2)C3=CN=CC=C3)[O-])CC4=NC(=NC=C4)N5CCOCC5

DOS

IR

Vibrations