Geometry & MOs

Info

ID:	302468
PubChem CID:	124361869
Reduced:	ClN3O4C19H22 (1)
Stoich.:	AB3C4D19E22 (1)
Weight, g/mol:	441.262757
ΔH_f, kcal/mol:	-155.42
Dipole, Da:	4.9
IP(EA), eV:	-8.73(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (3S)-3-[(2R)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

C[C@H](C(=O)N1CCC(CC1)C(=O)O)NC(=O)C2=CC3=C(N2C)C=CC(=C3)Cl

DOS

IR

Vibrations