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

Systemtic Name: 2-(2-azanyl-3,3-dimethyl-butanoyl)-1-(2-azanylethyl)-3-methyl-1-pyrrolidin-2-yl-4-sulfanyl-4H-isoquinoline-3-carbaldehyde Openeye Name: 2-(2-amino-3,3-dimethyl-butanoyl)-1-(2-aminoethyl)-3-methyl-1-pyrrolidin-2-yl-4-sulfanyl-4H-isoquinoline-3-carbaldehyde CAS Name: 2-(2-amino-3,3-dimethyl-1-oxobutyl)-1-(2-aminoethyl)-4-mercapto-3-methyl-1-(2-pyrrolidinyl)-4H-isoquinoline-3-carboxaldehyde IUPAC Name: 2-(2-amino-3,3-dimethylbutanoyl)-1-(2-aminoethyl)-3-methyl-1-pyrrolidin-2-yl-4-sulfanyl-4H-isoquinoline-3-carbaldehyde Traditional Name: 2-(2-amino-3,3-dimethyl-butanoyl)-1-(2-aminoethyl)-4-mercapto-3-methyl-1-pyrrolidin-2-yl-4H-isoquinoline-3-carbaldehyde Formula: C23H36N4O2S MolecularWeight: 432.62254

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(C2=CC=CC=C2C(N1C(=O)C(C(C)(C)C)N)(CCN)C3CCCN3)S)C=O

Isomeric SMILES

CC1(C(C2=CC=CC=C2C(N1C(=O)C(C(C)(C)C)N)(CCN)C3CCCN3)S)C=O

InChI

InChI=1S/C23H36N4O2S/c1-21(2,3)18(25)20(29)27-22(4,14-28)19(30)15-8-5-6-9-16(15)23(27,11-12-24)17-10-7-13-26-17/h5-6,8-9,14,17-19,26,30H,7,10-13,24-25H2,1-4H3