Geometry & MOs

Info

ID:

175922

PubChem CID:

75968538

Reduced:

N34O34C109H172 (1)

Stoich.:

A34B34C109D172 (1)

Weight, g/mol:

376.201159

ΔHf, kcal/mol:

-1591.45

Dipole, Da:

6.81

IP(EA), eV:

 -8.45(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[6-(3-amino-3-methylpiperidin-1-yl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(C(C)C)NC(=O)CNC(=O)CNC(=O)C(C(C)O)NC(=O)CNC(=O)C(C(C)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CC

DOS

IR

Vibrations