Geometry & MOs

Info

ID:

426184

PubChem CID:

135142091

Reduced:

SO4N8C33H36 (1)

Stoich.:

AB4C8D33E36 (1)

Weight, g/mol:

513.310376

ΔHf, kcal/mol:

-2.1

Dipole, Da:

10.98

IP(EA), eV:

 -9.36(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-cyano-N-[3-[(4R)-1-(cyclopentanecarbonyl)-2,2-dimethylpiperidin-4-yl]-1,3,4-trimethyl-2H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)[C@H](CC(=O)NC4=CN=NC=C4)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations