Geometry & MOs

Info

ID:

51505

PubChem CID:

12014183

Reduced:

N4O4C35H36 (1)

Stoich.:

A4B4C35D36 (1)

Weight, g/mol:

626.289306

ΔHf, kcal/mol:

-92.71

Dipole, Da:

2.85

IP(EA), eV:

 -9.21(-2.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-cyclohexyl-13-[(R)-[(2R,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

Drug info:

PubChemData

Smile

CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](C3=CC=NC4=CC=CC=C34)N5C(=O)C6=C(C5=O)C=C7C(=C6)C(=O)N(C7=O)C8CCCCC8

DOS

IR

Vibrations