Geometry & MOs

Info

ID:

224098

PubChem CID:

85338150

Reduced:

SN3O5C33H45 (1)

Stoich.:

AB3C5D33E45 (1)

Weight, g/mol:

602.299888

ΔHf, kcal/mol:

-178.53

Dipole, Da:

7.21

IP(EA), eV:

 -8.63(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)pyridin-3-yl]-3-propyl-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC1CCCC2C(N2C(=O)C3=CC=CC=C3)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC4=CSC(=N4)C)C

DOS

IR

Vibrations