Geometry & MOs

Info

ID:

310557

PubChem CID:

126582105

Reduced:

ClN4C41H55 (1)

Stoich.:

AB4C41D55 (1)

Weight, g/mol:

613.351572

ΔHf, kcal/mol:

8.63

Dipole, Da:

2.08

IP(EA), eV:

 -8.38(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 6-[4-(4,4-dimethylpiperidin-1-yl)-2-(1-hydroxyethyl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

CCC1=C(N=C(C(=C1N2CCC(CC2)(C)C)C3=CC4=C(CN(CC4)CC5=C(C=CC=C5Cl)C)C=C3)CN6CCC7(CCC7)CC6)C

DOS

IR

Vibrations