Geometry & MOs

Info

ID:

222984

PubChem CID:

85333646

Reduced:

N3O10C43H61 (1)

Stoich.:

A3B10C43D61 (1)

Weight, g/mol:

785.368382

ΔHf, kcal/mol:

-415.35

Dipole, Da:

8.26

IP(EA), eV:

 -9.17(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-methyl-8-[(2-methylquinolin-4-yl)carbamoylamino]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-N-[1-(6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

CCCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OCC=CC4=CC5=C(C=C4)N=CC=C5)C)C)NC(=O)O2)C

DOS

IR

Vibrations