Geometry & MOs

Info

ID:	449955
PubChem CID:	135302800
Reduced:	N5O5C39H55 (1)
Stoich.:	A5B5C39D55 (1)
Weight, g/mol:	400.201159
ΔH_f, kcal/mol:	-234.82
Dipole, Da:	2.3
IP(EA), eV:	-8.56(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-cyanophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)N(CC)C(=O)CN2C3=CC=CC=C3C=C2C(=O)NC4CCC(CC4)C(=O)NCCCCCCNC(=O)OC(C)(C)C

DOS

IR

Vibrations