Geometry & MOs

Info

ID:

435106

PubChem CID:

135180630

Reduced:

Cl2O4N7C26H26 (2)

Stoich.:

A2B4C7D26E26 (2)

Weight, g/mol:

572.170559

ΔHf, kcal/mol:

-62.2

Dipole, Da:

7.68

IP(EA), eV:

 -8.4(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1Cl)C2=NC3=CN=C(C=C3C(=N2)NCC4=CN(N=C4)CCOC5=C(C(=C(C(=C5)OC)Cl)C6=NC7=CN=C(C=C7C(=N6)NC8CC8)N[C@@H]9COC[C@@H]9NC(=O)C=C)Cl)N[C@@H]1COC[C@@H]1NC(=O)C=C)Cl)OC

DOS

IR

Vibrations