Geometry & MOs

Info

ID:	442017
PubChem CID:	135247948
Reduced:	N6C21H34 (1)
Stoich.:	A6B21C34 (1)
Weight, g/mol:	508.22566
ΔH_f, kcal/mol:	51.32
Dipole, Da:	3.26
IP(EA), eV:	-8.85(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]methylamino]butanoate

Drug info:

PubChemData

Smile

CC(C)C(CNC(=NCC1=CC=CC=C1C#N)N2CCCC(C2)CN)NC

DOS

IR

Vibrations