(3S,4R)-3-(1-methylpyrrol-2-yl)-2-phenethyl-4-(thiomorpholin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one

Systemtic Name: (3S,4R)-3-(1-methylpyrrol-2-yl)-2-phenethyl-4-(thiomorpholin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one Openeye Name: (3S,4R)-3-(1-methylpyrrol-2-yl)-2-phenethyl-4-(thiomorpholinomethyl)-3,4-dihydroisoquinolin-1-one CAS Name: (3S,4R)-3-(1-methyl-2-pyrrolyl)-2-phenethyl-4-(thiomorpholin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one IUPAC Name: (3S,4R)-3-(1-methylpyrrol-2-yl)-2-phenethyl-4-(thiomorpholin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one Traditional Name: (3S,4R)-3-(1-methylpyrrol-2-yl)-2-phenethyl-4-(thiomorpholinomethyl)-3,4-dihydroisocarbostyril Formula: C27H31N3OS MolecularWeight: 445.61954

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=CC=C1C2C(C3=CC=CC=C3C(=O)N2CCC4=CC=CC=C4)CN5CCSCC5

Isomeric SMILES

CN1C=CC=C1[C@@H]2[C@H](C3=CC=CC=C3C(=O)N2CCC4=CC=CC=C4)CN5CCSCC5

InChI

InChI=1S/C27H31N3OS/c1-28-14-7-12-25(28)26-24(20-29-16-18-32-19-17-29)22-10-5-6-11-23(22)27(31)30(26)15-13-21-8-3-2-4-9-21/h2-12,14,24,26H,13,15-20H2,1H3/t24-,26-/m0/s1