3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: 3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: 3-(3-pyridyl)propyl 2-(3,3-dimethyl-2-oxo-pentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: 2-(3,3-dimethyl-1,2-dioxopentyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 3-(3-pyridinyl)propyl ester IUPAC Name: 3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: 2-(2-keto-3,3-dimethyl-pentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 3-(3-pyridyl)propyl ester Formula: C25H30N2O4 MolecularWeight: 422.5167

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C(=O)C(=O)N1CC2=CC=CC=C2CC1C(=O)OCCCC3=CN=CC=C3

Isomeric SMILES

CCC(C)(C)C(=O)C(=O)N1CC2=CC=CC=C2CC1C(=O)OCCCC3=CN=CC=C3

InChI

InChI=1S/C25H30N2O4/c1-4-25(2,3)22(28)23(29)27-17-20-12-6-5-11-19(20)15-21(27)24(30)31-14-8-10-18-9-7-13-26-16-18/h5-7,9,11-13,16,21H,4,8,10,14-15,17H2,1-3H3