1-(2-azanyl-3-methyl-butanoyl)-5-methyl-2-pyrrolidin-2-yl-4-sulfanyl-1H-isoquinoline-3-carbaldehyde

Systemtic Name: 1-(2-azanyl-3-methyl-butanoyl)-5-methyl-2-pyrrolidin-2-yl-4-sulfanyl-1H-isoquinoline-3-carbaldehyde Openeye Name: 1-(2-amino-3-methyl-butanoyl)-5-methyl-2-pyrrolidin-2-yl-4-sulfanyl-1H-isoquinoline-3-carbaldehyde CAS Name: 1-(2-amino-3-methyl-1-oxobutyl)-4-mercapto-5-methyl-2-(2-pyrrolidinyl)-1H-isoquinoline-3-carboxaldehyde IUPAC Name: 1-(2-amino-3-methylbutanoyl)-5-methyl-2-pyrrolidin-2-yl-4-sulfanyl-1H-isoquinoline-3-carbaldehyde Traditional Name: 1-(2-amino-3-methyl-butanoyl)-4-mercapto-5-methyl-2-pyrrolidin-2-yl-1H-isoquinoline-3-carbaldehyde Formula: C20H27N3O2S MolecularWeight: 373.51228

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC2=C1C(=C(N(C2C(=O)C(C(C)C)N)C3CCCN3)C=O)S

Isomeric SMILES

CC1=CC=CC2=C1C(=C(N(C2C(=O)C(C(C)C)N)C3CCCN3)C=O)S

InChI

InChI=1S/C20H27N3O2S/c1-11(2)17(21)19(25)18-13-7-4-6-12(3)16(13)20(26)14(10-24)23(18)15-8-5-9-22-15/h4,6-7,10-11,15,17-18,22,26H,5,8-9,21H2,1-3H3