Isoquinolones and derivatives

Description:

Aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.

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  1. Dbibb
    CAS: 1569309-92-7 PubChem CID: 73296092 Formula: C23H20N2O6S Molecular Weight: 452.48
    Out of Stock Item #: D980629
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    IUPAC Name
    2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid
    SMILES
    C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)NCCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O
    InChIKey
    POLJNARIJSROOS-UHFFFAOYSA-N
    InChI
    1S/C23H20N2O6S/c26-21-17-10-5-7-15-8-6-11-18(20(15)17)22(27)25(21)14-4-3-13-24-32(30,31)19-12-2-1-9-16(19)23(28)29/h1-2,5-12,24H,3-4,13-14H2,(H,28,29)
  2. 6-(1,3-Dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)hexanoic acid
    CAS: 181373-35-3 PubChem CID: 2871916 Formula: C23H26N2O4 Molecular Weight: 394.46
    Out of Stock Item #: D1023599
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    IUPAC Name
    6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)hexanoic acid
    SMILES
    C1CCN(CC1)C2=C3C=CC=C4C3=C(C=C2)C(=O)N(C4=O)CCCCCC(=O)O
    InChIKey
    MBIOYMJZOCQPAE-UHFFFAOYSA-N
    InChI
    1S/C23H26N2O4/c26-20(27)10-3-1-6-15-25-22(28)17-9-7-8-16-19(24-13-4-2-5-14-24)12-11-18(21(16)17)23(25)29/h7-9,11-12H,1-6,10,13-15H2,(H,26,27)
  3. (R,R)-Palonosetron Hydrochloride
    CAS: 135729-75-8 PubChem CID: 18651160
    Out of Stock Item #: R1304055
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    IUPAC Name
    (3aR)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
    SMILES
    C1CC2CN(C(=O)C3=CC=CC(=C23)C1)C4CN5CCC4CC5.Cl
    InChIKey
    OLDRWYVIKMSFFB-NBLXOJGSSA-N
    InChI
    1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17-;/m0./s1
  4. Thalifoline
    CAS: 21796-15-6 Formula: C11H13NO3 Molecular Weight: 207.23
    Out of Stock Item #: T1355112
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    IUPAC Name
    7-hydroxy-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one
    SMILES
    CN1CCC2=CC(=C(C=C2C1=O)O)OC
    InChIKey
    WPKMGEQXTYQXGI-UHFFFAOYSA-N
    InChI
    1S/C11H13NO3/c1-12-4-3-7-5-10(15-2)9(13)6-8(7)11(12)14/h5-6,13H,3-4H2,1-2H3
  5. Elinafide
    CAS: 162706-37-8 Formula: C31H28N4O4 Molecular Weight: 520.600
    Out of Stock Item #: E1058241
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    IUPAC Name
    2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione
    SMILES
    C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCNCCCNCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O
    InChIKey
    QUNOQBDEVTWCTA-UHFFFAOYSA-N
    InChI
    1S/C31H28N4O4/c36-28-22-10-1-6-20-7-2-11-23(26(20)22)29(37)34(28)18-16-32-14-5-15-33-17-19-35-30(38)24-12-3-8-21-9-4-13-25(27(21)24)31(35)39/h1-4,6-13show more
  6. 2-(2-Aminoethyl)-6-(Dimethylamino)-1H-Benz[De]Isoquinoline-1,3(2H)-Dione
    CAS: 1051373-06-8 PubChem CID: 71727552 Formula: C16H17N3O2 Molecular Weight: 283.32
    Out of Stock Item #: H771056
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    IUPAC Name
    2-(2-aminoethyl)-6-(dimethylamino)benzo[de]isoquinoline-1,3-dione
    SMILES
    CN(C)C1=C2C=CC=C3C2=C(C=C1)C(=O)N(C3=O)CCN
    InChIKey
    IQKFJZKSENZCLN-UHFFFAOYSA-N
    InChI
    1S/C16H17N3O2/c1-18(2)13-7-6-12-14-10(13)4-3-5-11(14)15(20)19(9-8-17)16(12)21/h3-7H,8-9,17H2,1-2H3
  7. 2-(2-Aminoethyl)-6-(Dimethylamino)-1H-Benz[De]Isoquinoline-1,3(2H)-Dione
    CAS: 1051373-06-8 PubChem CID: 71727552 Formula: C16H17N3O2 Molecular Weight: 283.32
    Out of Stock Item #: H770961
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    Technical Identifiers
    IUPAC Name
    2-(2-aminoethyl)-6-(dimethylamino)benzo[de]isoquinoline-1,3-dione
    SMILES
    CN(C)C1=C2C=CC=C3C2=C(C=C1)C(=O)N(C3=O)CCN
    InChIKey
    IQKFJZKSENZCLN-UHFFFAOYSA-N
    InChI
    1S/C16H17N3O2/c1-18(2)13-7-6-12-14-10(13)4-3-5-11(14)15(20)19(9-8-17)16(12)21/h3-7H,8-9,17H2,1-2H3
  8. 2-phenyl-3,4-dihydroisoquinolin-1-one
    CAS: 6772-51-6 Formula: C15H13NO Molecular Weight: 223.27
    Out of Stock Item #: P770810
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    Technical Identifiers
    SMILES
    C1CN(C(=O)C2=CC=CC=C21)C3=CC=CC=C3
    InChIKey
    NQUKHFQYUSVVBI-UHFFFAOYSA-N
    InChI
    1S/C15H13NO/c17-15-14-9-5-4-6-12(14)10-11-16(15)13-7-2-1-3-8-13/h1-9H,10-11H2
  9. (S,R)-Palonosetron Hydrochloride
    CAS: 135729-76-9 PubChem CID: 18651161
    Out of Stock Item #: P769403
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    Technical Identifiers
    IUPAC Name
    (3aS)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
    SMILES
    C1CC2CN(C(=O)C3=CC=CC(=C23)C1)C4CN5CCC4CC5.Cl
    InChIKey
    OLDRWYVIKMSFFB-KALLACGZSA-N
    InChI
    1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17+;/m1./s1
  10. 7-Chloro-3,4-dihydroisoquinolin-1(2H)-one
    CAS: 22245-95-0 EC Number: 832-797-3 PubChem CID: 18672397 Formula: C9H8ClNO Molecular Weight: 181.62
    Out of Stock Item #: C729370
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    IUPAC Name
    7-chloro-3,4-dihydro-2H-isoquinolin-1-one
    SMILES
    C1CNC(=O)C2=C1C=CC(=C2)Cl
    InChIKey
    NMZRTRAYSHQMPR-UHFFFAOYSA-N
    InChI
    1S/C9H8ClNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
  11. 7-Fluoro-3,4-dihydroisoquinolin-1(2H)-one
    CAS: 885273-83-6 EC Number: 829-961-1 PubChem CID: 17792611
    Out of Stock Item #: F735770
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    Technical Identifiers
    IUPAC Name
    7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
    SMILES
    C1CNC(=O)C2=C1C=CC(=C2)F
    InChIKey
    YEFGFHFWYZFNDW-UHFFFAOYSA-N
    InChI
    1S/C9H8FNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
  12. 6,7-Dihydroxy-3,4-dihydroisoquinolin-1(2H)-one
    CAS: 330847-76-2 PubChem CID: 11030394
    Out of Stock Item #: D736182
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    Technical Identifiers
    IUPAC Name
    6,7-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one
    SMILES
    C1CNC(=O)C2=CC(=C(C=C21)O)O
    InChIKey
    CSYZCWLVFOWQRK-UHFFFAOYSA-N
    InChI
    1S/C9H9NO3/c11-7-3-5-1-2-10-9(13)6(5)4-8(7)12/h3-4,11-12H,1-2H2,(H,10,13)
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