Geometry & MOs

Info

ID:

437007

PubChem CID:

135213692

Reduced:

S2N7O25C82H133 (1)

Stoich.:

A2B7C25D82E133 (1)

Weight, g/mol:

584.311104

ΔHf, kcal/mol:

-1081.95

Dipole, Da:

10.09

IP(EA), eV:

 -8.62(-1.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(1,3-benzodioxol-5-yl)-4-cyano-N-[1-[3-[4-cyano-1-(propan-2-ylcarbamoyl)piperidin-4-yl]phenyl]propan-2-yl]piperidine-1-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](OCC1=C)CC[C@H]2C(=C)C[C@@H](O2)CC[C@@H]3CC(C(O3)C(C)O[C@H]4CC[C@@H](O[C@@H]4[C@@H](C)O)CC(=O)C[C@H]5[C@@H](O[C@@H]([C@@H]5OC)C[C@@H](CNC(=O)OCC6=CC=C(C=C6)N(CCOCCOCCOCCN(/C=C(/COCCOCCOCCOCCNC(=O)CCN7C(=O)C=CC7=O)\N)N)C(=O)OCC(C)(C)SSC)O)C)OC

DOS

IR

Vibrations