1-[(2-azanyl-3-sulfanyl-propyl)amino]-2-(2-cyclohexylethanoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde

Systemtic Name: 1-[(2-azanyl-3-sulfanyl-propyl)amino]-2-(2-cyclohexylethanoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde Openeye Name: 1-[(2-amino-3-sulfanyl-propyl)amino]-2-(2-cyclohexylacetyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde CAS Name: 1-[(2-amino-3-mercaptopropyl)amino]-2-(2-cyclohexyl-1-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxaldehyde IUPAC Name: 1-[(2-amino-3-sulfanylpropyl)amino]-2-(2-cyclohexylacetyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde Traditional Name: 1-[(2-amino-3-mercapto-propyl)amino]-2-(2-cyclohexylacetyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde Formula: C21H31N3O2S MolecularWeight: 389.55474

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)CC(=O)N2C(CC3=CC=CC=C3C2NCC(CS)N)C=O

Isomeric SMILES

C1CCC(CC1)CC(=O)N2C(CC3=CC=CC=C3C2NCC(CS)N)C=O

InChI

InChI=1S/C21H31N3O2S/c22-17(14-27)12-23-21-19-9-5-4-8-16(19)11-18(13-25)24(21)20(26)10-15-6-2-1-3-7-15/h4-5,8-9,13,15,17-18,21,23,27H,1-3,6-7,10-12,14,22H2