Geometry & MOs

Info

ID:

424382

PubChem CID:

135122482

Reduced:

N6O7C42H63 (2)

Stoich.:

A6B7C42D63 (2)

Weight, g/mol:

565.32642

ΔHf, kcal/mol:

-630.67

Dipole, Da:

4.75

IP(EA), eV:

 -9.37(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2,2-dimethylpropyl] 3-(4-methylpiperazine-1-carbonyl)benzoate

Drug info:

PubChemData

Smile

CCC1=NN(C2=C1C(=O)NCC3(C2)CCOCC3)C[C@H](C)CC(C[C@@H](C)CN4C5=C(C(=N4)CC)C(=O)NCC6(C5)CCOCC6)(CC(C)C(N7C8=C(C(=N7)CC)C(=O)NCC9(C8)CCOCC9)OC(=O)C(C)C)CC(CC)C(=O)OC[C@H](C)C(C1(CCCC1)C(=O)O)N1C2=C(C(=N1)CC)C(=O)NCC1(C2)CCOCC1

DOS

IR

Vibrations