2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide

C273H351N33O49S7 — CID 157113817

IUPAC2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESCC(=O)N1CCc2c(cccc2OCC(=O)NCC(O)CN2CCc3ccccc3C2)C1.CN(C)S(=O)(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1.CN(C)c1ccc2cccc(OCC(=O)CC[C@@H](O)CN3CCc4ccccc4C3)c2n1.CN(C)c1ccc2cccc(OCC(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2n1.CN1CCN(S(=O)(=O)c2ccccc2OCC(=O)CCC(O)CN2CCc3ccccc3C2)CC1.CS(=O)(=O)N1CCN(c2ccccc2OCC(=O)CCC(O)CN2CCc3ccccc3C2)CC1.CS(=O)(=O)N1CCc2c(cccc2OCC(=O)NCC(O)CN2CCc3ccccc3C2)C1.O=C(CCC(O)CN1CCc2ccccc2C1)COc1ccccc1S(=O)(=O)N1CCNCC1.O=C(COc1ccccc1C1CCNCC1)NCC(O)CN1CCc2ccccc2C1.O=C(COc1ccccc1S(=O)(=O)N1CCC(O)C1)NCC(O)CN1CCc2ccccc2C1.O=C(COc1ccccc1S(=O)(=O)N1CCCC1)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/2C26H35N3O5S.2C26H31N3O3.C25H33N3O5S.C25H31N3O4.C25H33N3O3.C24H31N3O6S.2C24H31N3O5S.C22H29N3O5S/c1-35(32,33)29-16-14-28(15-17-29)25-8-4-5-9-26(25)34-20-24(31)11-10-23(30)19-27-13-12-21-6-2-3-7-22(21)18-27;1-27-14-16-29(17-15-27)35(32,33)26-9-5-4-8-25(26)34-20-24(31)11-10-23(30)19-28-13-12-21-6-2-3-7-22(21)18-28;2*1-28(2)25-13-10-20-8-5-9-24(26(20)27-25)32-18-23(31)12-11-22(30)17-29-15-14-19-6-3-4-7-21(19)16-29;29-22(18-27-14-11-20-5-1-2-6-21(20)17-27)9-10-23(30)19-33-24-7-3-4-8-25(24)34(31,32)28-15-12-26-13-16-28;1-18(29)28-12-10-23-21(15-28)7-4-8-24(23)32-17-25(31)26-13-22(30)16-27-11-9-19-5-2-3-6-20(19)14-27;29-22(17-28-14-11-19-5-1-2-6-21(19)16-28)15-27-25(30)18-31-24-8-4-3-7-23(24)20-9-12-26-13-10-20;28-20-10-12-27(16-20)34(31,32)23-8-4-3-7-22(23)33-17-24(30)25-13-21(29)15-26-11-9-18-5-1-2-6-19(18)14-26;1-33(30,31)27-12-10-22-20(15-27)7-4-8-23(22)32-17-24(29)25-13-21(28)16-26-11-9-18-5-2-3-6-19(18)14-26;28-21(17-26-14-11-19-7-1-2-8-20(19)16-26)15-25-24(29)18-32-22-9-3-4-10-23(22)33(30,31)27-12-5-6-13-27;1-24(2)31(28,29)21-10-6-5-9-20(21)30-16-22(27)23-13-19(26)15-25-12-11-17-7-3-4-8-18(17)14-25/h2*2-9,23,30H,10-20H2,1H3;2*3-10,13,22,30H,11-12,14-18H2,1-2H3;1-8,22,26,29H,9-19H2;2-8,22,30H,9-17H2,1H3,(H,26,31);1-8,20,22,26,29H,9-18H2,(H,27,30);1-8,20-21,28-29H,9-17H2,(H,25,30);2-8,21,28H,9-17H2,1H3,(H,25,29);1-4,7-10,21,28H,5-6,11-18H2,(H,25,29);3-10,19,26H,11-16H2,1-2H3,(H,23,27)/t;;2*22-;;;;;;;/m..10......./s1
InChIKeyAHDTUVHHIDVODB-YTPIYPRQSA-N
MW5103.46 g/mol
LogP19.09
Rot. Bonds98

About 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide

2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide (PubChem CID 157113817) has the molecular formula C273H351N33O49S7 and a molecular weight of 5103.46 g/mol. Its IUPAC name is 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide.

Molecular Properties

Compound Name2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide
PubChem CID157113817
Molecular FormulaC273H351N33O49S7
Molecular Weight5103.46 g/mol
Exact Mass5099.40
IUPAC Name2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESCC(=O)N1CCc2c(cccc2OCC(=O)NCC(O)CN2CCc3ccccc3C2)C1.CN(C)S(=O)(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1.CN(C)c1ccc2cccc(OCC(=O)CC[C@@H](O)CN3CCc4ccccc4C3)c2n1.CN(C)c1ccc2cccc(OCC(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2n1.CN1CCN(S(=O)(=O)c2ccccc2OCC(=O)CCC(O)CN2CCc3ccccc3C2)CC1.CS(=O)(=O)N1CCN(c2ccccc2OCC(=O)CCC(O)CN2CCc3ccccc3C2)CC1.CS(=O)(=O)N1CCc2c(cccc2OCC(=O)NCC(O)CN2CCc3ccccc3C2)C1.O=C(CCC(O)CN1CCc2ccccc2C1)COc1ccccc1S(=O)(=O)N1CCNCC1.O=C(COc1ccccc1C1CCNCC1)NCC(O)CN1CCc2ccccc2C1.O=C(COc1ccccc1S(=O)(=O)N1CCC(O)C1)NCC(O)CN1CCc2ccccc2C1.O=C(COc1ccccc1S(=O)(=O)N1CCCC1)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/2C26H35N3O5S.2C26H31N3O3.C25H33N3O5S.C25H31N3O4.C25H33N3O3.C24H31N3O6S.2C24H31N3O5S.C22H29N3O5S/c1-35(32,33)29-16-14-28(15-17-29)25-8-4-5-9-26(25)34-20-24(31)11-10-23(30)19-27-13-12-21-6-2-3-7-22(21)18-27;1-27-14-16-29(17-15-27)35(32,33)26-9-5-4-8-25(26)34-20-24(31)11-10-23(30)19-28-13-12-21-6-2-3-7-22(21)18-28;2*1-28(2)25-13-10-20-8-5-9-24(26(20)27-25)32-18-23(31)12-11-22(30)17-29-15-14-19-6-3-4-7-21(19)16-29;29-22(18-27-14-11-20-5-1-2-6-21(20)17-27)9-10-23(30)19-33-24-7-3-4-8-25(24)34(31,32)28-15-12-26-13-16-28;1-18(29)28-12-10-23-21(15-28)7-4-8-24(23)32-17-25(31)26-13-22(30)16-27-11-9-19-5-2-3-6-20(19)14-27;29-22(17-28-14-11-19-5-1-2-6-21(19)16-28)15-27-25(30)18-31-24-8-4-3-7-23(24)20-9-12-26-13-10-20;28-20-10-12-27(16-20)34(31,32)23-8-4-3-7-22(23)33-17-24(30)25-13-21(29)15-26-11-9-18-5-1-2-6-19(18)14-26;1-33(30,31)27-12-10-22-20(15-27)7-4-8-23(22)32-17-24(29)25-13-21(28)16-26-11-9-18-5-2-3-6-19(18)14-26;28-21(17-26-14-11-19-7-1-2-8-20(19)16-26)15-25-24(29)18-32-22-9-3-4-10-23(22)33(30,31)27-12-5-6-13-27;1-24(2)31(28,29)21-10-6-5-9-20(21)30-16-22(27)23-13-19(26)15-25-12-11-17-7-3-4-8-18(17)14-25/h2*2-9,23,30H,10-20H2,1H3;2*3-10,13,22,30H,11-12,14-18H2,1-2H3;1-8,22,26,29H,9-19H2;2-8,22,30H,9-17H2,1H3,(H,26,31);1-8,20,22,26,29H,9-18H2,(H,27,30);1-8,20-21,28-29H,9-17H2,(H,25,30);2-8,21,28H,9-17H2,1H3,(H,25,29);1-4,7-10,21,28H,5-6,11-18H2,(H,25,29);3-10,19,26H,11-16H2,1-2H3,(H,23,27)/t;;2*22-;;;;;;;/m..10......./s1
InChIKeyAHDTUVHHIDVODB-YTPIYPRQSA-N
XLogP19.09
TPSA984.65 Ų
H-Bond Donors20
H-Bond Acceptors68
Rotatable Bonds98
Heavy Atoms362
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005103.46
LogP ≤ 519.09
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1068

Analyze 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide with MolForge

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What is the IUPAC name of 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The IUPAC name of 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide (CID 157113817) is 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide.
What is the SMILES notation for 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The canonical SMILES for 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide is CC(=O)N1CCc2c(cccc2OCC(=O)NCC(O)CN2CCc3ccccc3C2)C1.CN(C)S(=O)(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1.CN(C)c1ccc2cccc(OCC(=O)CC[C@@H](O)CN3CCc4ccccc4C3)c2n1.CN(C)c1ccc2cccc(OCC(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2n1.CN1CCN(S(=O)(=O)c2ccccc2OCC(=O)CCC(O)CN2CCc3ccccc3C2)CC1.CS(=O)(=O)N1CCN(c2ccccc2OCC(=O)CCC(O)CN2CCc3ccccc3C2)CC1.CS(=O)(=O)N1CCc2c(cccc2OCC(=O)NCC(O)CN2CCc3ccccc3C2)C1.O=C(CCC(O)CN1CCc2ccccc2C1)COc1ccccc1S(=O)(=O)N1CCNCC1.O=C(COc1ccccc1C1CCNCC1)NCC(O)CN1CCc2ccccc2C1.O=C(COc1ccccc1S(=O)(=O)N1CCC(O)C1)NCC(O)CN1CCc2ccccc2C1.O=C(COc1ccccc1S(=O)(=O)N1CCCC1)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The InChIKey is AHDTUVHHIDVODB-YTPIYPRQSA-N. The full InChI is InChI=1S/2C26H35N3O5S.2C26H31N3O3.C25H33N3O5S.C25H31N3O4.C25H33N3O3.C24H31N3O6S.2C24H31N3O5S.C22H29N3O5S/c1-35(32,33)29-16-14-28(15-17-29)25-8-4-5-9-26(25)34-20-24(31)11-10-23(30)19-27-13-12-21-6-2-3-7-22(21)18-27;1-27-14-16-29(17-15-27)35(32,33)26-9-5-4-8-25(26)34-20-24(31)11-10-23(30)19-28-13-12-21-6-2-3-7-22(21)18-28;2*1-28(2)25-13-10-20-8-5-9-24(26(20)27-25)32-18-23(31)12-11-22(30)17-29-15-14-19-6-3-4-7-21(19)16-29;29-22(18-27-14-11-20-5-1-2-6-21(20)17-27)9-10-23(30)19-33-24-7-3-4-8-25(24)34(31,32)28-15-12-26-13-16-28;1-18(29)28-12-10-23-21(15-28)7-4-8-24(23)32-17-25(31)26-13-22(30)16-27-11-9-19-5-2-3-6-20(19)14-27;29-22(17-28-14-11-19-5-1-2-6-21(19)16-28)15-27-25(30)18-31-24-8-4-3-7-23(24)20-9-12-26-13-10-20;28-20-10-12-27(16-20)34(31,32)23-8-4-3-7-22(23)33-17-24(30)25-13-21(29)15-26-11-9-18-5-1-2-6-19(18)14-26;1-33(30,31)27-12-10-22-20(15-27)7-4-8-23(22)32-17-24(29)25-13-21(28)16-26-11-9-18-5-2-3-6-19(18)14-26;28-21(17-26-14-11-19-7-1-2-8-20(19)16-26)15-25-24(29)18-32-22-9-3-4-10-23(22)33(30,31)27-12-5-6-13-27;1-24(2)31(28,29)21-10-6-5-9-20(21)30-16-22(27)23-13-19(26)15-25-12-11-17-7-3-4-8-18(17)14-25/h2*2-9,23,30H,10-20H2,1H3;2*3-10,13,22,30H,11-12,14-18H2,1-2H3;1-8,22,26,29H,9-19H2;2-8,22,30H,9-17H2,1H3,(H,26,31);1-8,20,22,26,29H,9-18H2,(H,27,30);1-8,20-21,28-29H,9-17H2,(H,25,30);2-8,21,28H,9-17H2,1H3,(H,25,29);1-4,7-10,21,28H,5-6,11-18H2,(H,25,29);3-10,19,26H,11-16H2,1-2H3,(H,23,27)/t;;2*22-;;;;;;;/m..10......./s1.
What are the key properties of 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide has a molecular weight of 5103.46 g/mol, XLogP of 19.09, 98 rotatable bonds, 20 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)quinolin-8-yl]oxy-5-hydroxyhexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylpiperazin-1-yl)sulfonylphenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(4-methylsulfonylpiperazin-1-yl)phenoxy]hexan-2-one;6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-(2-piperazin-1-ylsulfonylphenoxy)hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-1-ylsulfonylphenoxy)acetamide is sourced from PubChem (CID 157113817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).