methyl 4-(6-bromanyl-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxidanylidene-1,4,4a,6-tetrahydroquinoline-3-carboxylate

Systemtic Name: methyl 4-(6-bromanyl-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxidanylidene-1,4,4a,6-tetrahydroquinoline-3-carboxylate Openeye Name: methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate CAS Name: 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylic acid methyl ester IUPAC Name: methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate Traditional Name: 4-(6-bromo-1,3-benzodioxol-5-yl)-5-keto-2,7,7-trimethyl-1,4,4a,6-tetrahydroquinoline-3-carboxylic acid methyl ester Formula: C21H22BrNO5 MolecularWeight: 448.30708

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)C3=CC4=C(C=C3Br)OCO4)C(=O)OC

Isomeric SMILES

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)C3=CC4=C(C=C3Br)OCO4)C(=O)OC

InChI

InChI=1S/C21H22BrNO5/c1-10-17(20(25)26-4)18(11-5-15-16(6-12(11)22)28-9-27-15)19-13(23-10)7-21(2,3)8-14(19)24/h5-7,18-19,23H,8-9H2,1-4H3