Geometry & MOs

Info

ID:

436650

PubChem CID:

135206597

Reduced:

ClO3N4C47H61 (1)

Stoich.:

AB3C4D47E61 (1)

Weight, g/mol:

785.439531

ΔHf, kcal/mol:

-116.24

Dipole, Da:

7.23

IP(EA), eV:

 -8.81(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[6-(7-azaspiro[3.5]nonan-7-ylmethyl)-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)Cl)CN2CCC3=C(C2)C=CC(=C3)C4=C(C(=C(N=C4CNCCCCC5=CC=CC=C5)C)[C@@H](C(=O)O)OC(C)(C)C)N6CCC(CC6)(C)C

DOS

IR

Vibrations