Geometry & MOs

Info

ID:

161492

PubChem CID:

57391805

Reduced:

O2N8C25H28 (1)

Stoich.:

A2B8C25D28 (1)

Weight, g/mol:

496.233522

ΔHf, kcal/mol:

35.03

Dipole, Da:

5.87

IP(EA), eV:

 -8.53(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

Drug info:

PubChemData

Smile

CC(=CCN1C2=C(C(=C1N3CCC[C@@H](C3)N)C#N)N(C(=O)N(C2=O)CC4=C(C=CC=N4)C#N)C)C

DOS

IR

Vibrations