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

Systemtic Name: (3S,4R)-3-(1-methylpyrrol-2-yl)-2-phenethyl-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one Openeye Name: (3S,4R)-3-(1-methylpyrrol-2-yl)-2-phenethyl-4-(1-piperidylmethyl)-3,4-dihydroisoquinolin-1-one CAS Name: (3S,4R)-3-(1-methyl-2-pyrrolyl)-2-phenethyl-4-(1-piperidinylmethyl)-3,4-dihydroisoquinolin-1-one IUPAC Name: (3S,4R)-3-(1-methylpyrrol-2-yl)-2-phenethyl-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one Traditional Name: (3S,4R)-3-(1-methylpyrrol-2-yl)-2-phenethyl-4-(piperidinomethyl)-3,4-dihydroisocarbostyril Formula: C28H33N3O MolecularWeight: 427.58112

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=CC=C1C2C(C3=CC=CC=C3C(=O)N2CCC4=CC=CC=C4)CN5CCCCC5

Isomeric SMILES

CN1C=CC=C1[C@@H]2[C@H](C3=CC=CC=C3C(=O)N2CCC4=CC=CC=C4)CN5CCCCC5

InChI

InChI=1S/C28H33N3O/c1-29-17-10-15-26(29)27-25(21-30-18-8-3-9-19-30)23-13-6-7-14-24(23)28(32)31(27)20-16-22-11-4-2-5-12-22/h2,4-7,10-15,17,25,27H,3,8-9,16,18-21H2,1H3/t25-,27-/m0/s1