Geometry & MOs

Info

ID:

436818

PubChem CID:

135211867

Reduced:

SO5N6C37H50 (1)

Stoich.:

AB5C6D37E50 (1)

Weight, g/mol:

701.405339

ΔHf, kcal/mol:

-179.58

Dipole, Da:

10.28

IP(EA), eV:

 -8.63(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)pyridin-3-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=CC4=C(CN(CC4)C5=NC=CC(=N5)N6CCS(=O)(=O)CC6)C=C3

DOS

IR

Vibrations