Geometry & MOs

Info

ID:	74168
PubChem CID:	48421540
Reduced:	SN3O4C17H27 (1)
Stoich.:	AB3C4D17E27 (1)
Weight, g/mol:	381.252861
ΔH_f, kcal/mol:	-150.44
Dipole, Da:	3.82
IP(EA), eV:	-8.97(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-isoquinolin-5-yl-4-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC(=C1C#N)NC(=O)N(C)CC(COCCOC(C)C)O)C

DOS

IR

Vibrations