1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide

C188H237N23O33S3 — CID 161375885

IUPAC1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccccc2OCC(=O)CCC(O)CN2CCc3ccccc3C2)CC1.CC(Oc1ccccc1S(C)(=O)=O)C(=O)NCC(O)CN1CCc2ccccc2C1.CN(C)C(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1.CNC(=O)c1ccccc1OCC(=O)CCC(O)CN1CCc2ccccc2C1.CNS(=O)(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1.O=C(COc1ccccc1-c1cnc[nH]1)NCC(O)CN1CCc2ccccc2C1.O=C(COc1ccccc1C1CCCNC1)NCC(O)CN1CCc2ccccc2C1.O=C(COc1ccccc1C1CCNC1)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C27H35N3O6S.C25H33N3O3.C24H31N3O3.C23H26N4O3.C23H29N3O4.C23H28N2O4.C22H28N2O5S.C21H27N3O5S/c1-21(31)29-14-16-30(17-15-29)37(34,35)27-9-5-4-8-26(27)36-20-25(33)11-10-24(32)19-28-13-12-22-6-2-3-7-23(22)18-28;29-22(17-28-13-11-19-6-1-2-7-21(19)16-28)15-27-25(30)18-31-24-10-4-3-9-23(24)20-8-5-12-26-14-20;28-21(16-27-12-10-18-5-1-2-6-20(18)15-27)14-26-24(29)17-30-23-8-4-3-7-22(23)19-9-11-25-13-19;28-19(14-27-10-9-17-5-1-2-6-18(17)13-27)11-25-23(29)15-30-22-8-4-3-7-20(22)21-12-24-16-26-21;1-25(2)23(29)20-9-5-6-10-21(20)30-16-22(28)24-13-19(27)15-26-12-11-17-7-3-4-8-18(17)14-26;1-24-23(28)21-8-4-5-9-22(21)29-16-20(27)11-10-19(26)15-25-13-12-17-6-2-3-7-18(17)14-25;1-16(29-20-9-5-6-10-21(20)30(2,27)28)22(26)23-13-19(25)15-24-12-11-17-7-3-4-8-18(17)14-24;1-22-30(27,28)20-9-5-4-8-19(20)29-15-21(26)23-12-18(25)14-24-11-10-16-6-2-3-7-17(16)13-24/h2-9,24,32H,10-20H2,1H3;1-4,6-7,9-10,20,22,26,29H,5,8,11-18H2,(H,27,30);1-8,19,21,25,28H,9-17H2,(H,26,29);1-8,12,16,19,28H,9-11,13-15H2,(H,24,26)(H,25,29);3-10,19,27H,11-16H2,1-2H3,(H,24,28);2-9,19,26H,10-16H2,1H3,(H,24,28);3-10,16,19,25H,11-15H2,1-2H3,(H,23,26);2-9,18,22,25H,10-15H2,1H3,(H,23,26)
InChIKeyVRBMXYNJQLAGCN-UHFFFAOYSA-N
MW3443.29 g/mol
LogP12.82
Rot. Bonds68

About 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide

1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide (PubChem CID 161375885) has the molecular formula C188H237N23O33S3 and a molecular weight of 3443.29 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide
PubChem CID161375885
Molecular FormulaC188H237N23O33S3
Molecular Weight3443.29 g/mol
Exact Mass3440.67
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccccc2OCC(=O)CCC(O)CN2CCc3ccccc3C2)CC1.CC(Oc1ccccc1S(C)(=O)=O)C(=O)NCC(O)CN1CCc2ccccc2C1.CN(C)C(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1.CNC(=O)c1ccccc1OCC(=O)CCC(O)CN1CCc2ccccc2C1.CNS(=O)(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1.O=C(COc1ccccc1-c1cnc[nH]1)NCC(O)CN1CCc2ccccc2C1.O=C(COc1ccccc1C1CCCNC1)NCC(O)CN1CCc2ccccc2C1.O=C(COc1ccccc1C1CCNC1)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C27H35N3O6S.C25H33N3O3.C24H31N3O3.C23H26N4O3.C23H29N3O4.C23H28N2O4.C22H28N2O5S.C21H27N3O5S/c1-21(31)29-14-16-30(17-15-29)37(34,35)27-9-5-4-8-26(27)36-20-25(33)11-10-24(32)19-28-13-12-22-6-2-3-7-23(22)18-28;29-22(17-28-13-11-19-6-1-2-7-21(19)16-28)15-27-25(30)18-31-24-10-4-3-9-23(24)20-8-5-12-26-14-20;28-21(16-27-12-10-18-5-1-2-6-20(18)15-27)14-26-24(29)17-30-23-8-4-3-7-22(23)19-9-11-25-13-19;28-19(14-27-10-9-17-5-1-2-6-18(17)13-27)11-25-23(29)15-30-22-8-4-3-7-20(22)21-12-24-16-26-21;1-25(2)23(29)20-9-5-6-10-21(20)30-16-22(28)24-13-19(27)15-26-12-11-17-7-3-4-8-18(17)14-26;1-24-23(28)21-8-4-5-9-22(21)29-16-20(27)11-10-19(26)15-25-13-12-17-6-2-3-7-18(17)14-25;1-16(29-20-9-5-6-10-21(20)30(2,27)28)22(26)23-13-19(25)15-24-12-11-17-7-3-4-8-18(17)14-24;1-22-30(27,28)20-9-5-4-8-19(20)29-15-21(26)23-12-18(25)14-24-11-10-16-6-2-3-7-17(16)13-24/h2-9,24,32H,10-20H2,1H3;1-4,6-7,9-10,20,22,26,29H,5,8,11-18H2,(H,27,30);1-8,19,21,25,28H,9-17H2,(H,26,29);1-8,12,16,19,28H,9-11,13-15H2,(H,24,26)(H,25,29);3-10,19,27H,11-16H2,1-2H3,(H,24,28);2-9,19,26H,10-16H2,1H3,(H,24,28);3-10,16,19,25H,11-15H2,1-2H3,(H,23,26);2-9,18,22,25H,10-15H2,1H3,(H,23,26)
InChIKeyVRBMXYNJQLAGCN-UHFFFAOYSA-N
XLogP12.82
TPSA710.49 Ų
H-Bond Donors19
H-Bond Acceptors44
Rotatable Bonds68
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003443.29
LogP ≤ 512.82
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1044

Analyze 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide (CID 161375885) is 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide is CC(=O)N1CCN(S(=O)(=O)c2ccccc2OCC(=O)CCC(O)CN2CCc3ccccc3C2)CC1.CC(Oc1ccccc1S(C)(=O)=O)C(=O)NCC(O)CN1CCc2ccccc2C1.CN(C)C(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1.CNC(=O)c1ccccc1OCC(=O)CCC(O)CN1CCc2ccccc2C1.CNS(=O)(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1.O=C(COc1ccccc1-c1cnc[nH]1)NCC(O)CN1CCc2ccccc2C1.O=C(COc1ccccc1C1CCCNC1)NCC(O)CN1CCc2ccccc2C1.O=C(COc1ccccc1C1CCNC1)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide?
The InChIKey is VRBMXYNJQLAGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6S.C25H33N3O3.C24H31N3O3.C23H26N4O3.C23H29N3O4.C23H28N2O4.C22H28N2O5S.C21H27N3O5S/c1-21(31)29-14-16-30(17-15-29)37(34,35)27-9-5-4-8-26(27)36-20-25(33)11-10-24(32)19-28-13-12-22-6-2-3-7-23(22)18-28;29-22(17-28-13-11-19-6-1-2-7-21(19)16-28)15-27-25(30)18-31-24-10-4-3-9-23(24)20-8-5-12-26-14-20;28-21(16-27-12-10-18-5-1-2-6-20(18)15-27)14-26-24(29)17-30-23-8-4-3-7-22(23)19-9-11-25-13-19;28-19(14-27-10-9-17-5-1-2-6-18(17)13-27)11-25-23(29)15-30-22-8-4-3-7-20(22)21-12-24-16-26-21;1-25(2)23(29)20-9-5-6-10-21(20)30-16-22(28)24-13-19(27)15-26-12-11-17-7-3-4-8-18(17)14-26;1-24-23(28)21-8-4-5-9-22(21)29-16-20(27)11-10-19(26)15-25-13-12-17-6-2-3-7-18(17)14-25;1-16(29-20-9-5-6-10-21(20)30(2,27)28)22(26)23-13-19(25)15-24-12-11-17-7-3-4-8-18(17)14-24;1-22-30(27,28)20-9-5-4-8-19(20)29-15-21(26)23-12-18(25)14-24-11-10-16-6-2-3-7-17(16)13-24/h2-9,24,32H,10-20H2,1H3;1-4,6-7,9-10,20,22,26,29H,5,8,11-18H2,(H,27,30);1-8,19,21,25,28H,9-17H2,(H,26,29);1-8,12,16,19,28H,9-11,13-15H2,(H,24,26)(H,25,29);3-10,19,27H,11-16H2,1-2H3,(H,24,28);2-9,19,26H,10-16H2,1H3,(H,24,28);3-10,16,19,25H,11-15H2,1-2H3,(H,23,26);2-9,18,22,25H,10-15H2,1H3,(H,23,26).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide?
1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide has a molecular weight of 3443.29 g/mol, XLogP of 12.82, 68 rotatable bonds, 19 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one;2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-2-oxohexoxy]-N-methylbenzamide;2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1H-imidazol-5-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylsulfamoyl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-3-ylphenoxy)acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyrrolidin-3-ylphenoxy)acetamide is sourced from PubChem (CID 161375885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).