Geometry & MOs

Info

ID:

310105

PubChem CID:

126574421

Reduced:

SO3N4C37H46 (1)

Stoich.:

AB3C4D37E46 (1)

Weight, g/mol:

625.374038

ΔHf, kcal/mol:

-92.11

Dipole, Da:

6.92

IP(EA), eV:

 -8.43(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethylpyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N=C(S2)N3CCC4=C(C3)C=CC(=C4)C5=C(N=C(C(=C5N6CCC(CC6)(C)C)[C@@H](C(=O)O)OC(C)(C)C)C)C

DOS

IR

Vibrations