5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide

C204H264N28O25S3 — CID 158580059

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide
SMILESCN(C)CCOc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CN1CCCC1c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1.CN1CCN(Cc2cccc(C(=O)CCC(O)CN3CCc4ccccc4C3)c2)CC1.CN1CCN(c2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)Nc1ccc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1.CS(=O)(=O)c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1.NS(=O)(=O)c1ccccc1C(=O)NCC(O)CN1CCc2ccccc2C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CN2CCNCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(N2CCNCC2)c1
InChIInChI=1S/C26H35N3O2.2C24H32N4O2.C24H31N3O2.C24H32N2O3.C23H30N4O2.C20H25N3O4S.C20H24N2O4S.C19H23N3O4S/c1-27-13-15-28(16-14-27)18-21-5-4-8-23(17-21)26(31)10-9-25(30)20-29-12-11-22-6-2-3-7-24(22)19-29;1-26-11-13-28(14-12-26)22-8-4-7-20(15-22)24(30)25-16-23(29)18-27-10-9-19-5-2-3-6-21(19)17-27;29-23(18-28-11-8-20-5-1-2-6-22(20)17-28)15-26-24(30)21-7-3-4-19(14-21)16-27-12-9-25-10-13-27;1-26-12-5-10-23(26)19-8-4-9-20(14-19)24(29)25-15-22(28)17-27-13-11-18-6-2-3-7-21(18)16-27;1-25(2)14-15-29-23-9-5-8-20(16-23)24(28)11-10-22(27)18-26-13-12-19-6-3-4-7-21(19)17-26;28-22(17-26-11-8-18-4-1-2-5-20(18)16-26)15-25-23(29)19-6-3-7-21(14-19)27-12-9-24-10-13-27;1-28(26,27)22-18-8-6-16(7-9-18)20(25)21-12-19(24)14-23-11-10-15-4-2-3-5-17(15)13-23;1-27(25,26)19-8-4-7-16(11-19)20(24)21-12-18(23)14-22-10-9-15-5-2-3-6-17(15)13-22;20-27(25,26)18-8-4-3-7-17(18)19(24)21-11-16(23)13-22-10-9-14-5-1-2-6-15(14)12-22/h2-8,17,25,30H,9-16,18-20H2,1H3;2-8,15,23,29H,9-14,16-18H2,1H3,(H,25,30);1-7,14,23,25,29H,8-13,15-18H2,(H,26,30);2-4,6-9,14,22-23,28H,5,10-13,15-17H2,1H3,(H,25,29);3-9,16,22,27H,10-15,17-18H2,1-2H3;1-7,14,22,24,28H,8-13,15-17H2,(H,25,29);2-9,19,22,24H,10-14H2,1H3,(H,21,25);2-8,11,18,23H,9-10,12-14H2,1H3,(H,21,24);1-8,16,23H,9-13H2,(H,21,24)(H2,20,25,26)
InChIKeyHTDGVEIAMOHUMP-UHFFFAOYSA-N
MW3604.73 g/mol
LogP15.43
Rot. Bonds62

About 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide

5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide (PubChem CID 158580059) has the molecular formula C204H264N28O25S3 and a molecular weight of 3604.73 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide
PubChem CID158580059
Molecular FormulaC204H264N28O25S3
Molecular Weight3604.73 g/mol
Exact Mass3601.94
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide
SMILESCN(C)CCOc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CN1CCCC1c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1.CN1CCN(Cc2cccc(C(=O)CCC(O)CN3CCc4ccccc4C3)c2)CC1.CN1CCN(c2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)Nc1ccc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1.CS(=O)(=O)c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1.NS(=O)(=O)c1ccccc1C(=O)NCC(O)CN1CCc2ccccc2C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CN2CCNCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(N2CCNCC2)c1
InChIInChI=1S/C26H35N3O2.2C24H32N4O2.C24H31N3O2.C24H32N2O3.C23H30N4O2.C20H25N3O4S.C20H24N2O4S.C19H23N3O4S/c1-27-13-15-28(16-14-27)18-21-5-4-8-23(17-21)26(31)10-9-25(30)20-29-12-11-22-6-2-3-7-24(22)19-29;1-26-11-13-28(14-12-26)22-8-4-7-20(15-22)24(30)25-16-23(29)18-27-10-9-19-5-2-3-6-21(19)17-27;29-23(18-28-11-8-20-5-1-2-6-22(20)17-28)15-26-24(30)21-7-3-4-19(14-21)16-27-12-9-25-10-13-27;1-26-12-5-10-23(26)19-8-4-9-20(14-19)24(29)25-15-22(28)17-27-13-11-18-6-2-3-7-21(18)16-27;1-25(2)14-15-29-23-9-5-8-20(16-23)24(28)11-10-22(27)18-26-13-12-19-6-3-4-7-21(19)17-26;28-22(17-26-11-8-18-4-1-2-5-20(18)16-26)15-25-23(29)19-6-3-7-21(14-19)27-12-9-24-10-13-27;1-28(26,27)22-18-8-6-16(7-9-18)20(25)21-12-19(24)14-23-11-10-15-4-2-3-5-17(15)13-23;1-27(25,26)19-8-4-7-16(11-19)20(24)21-12-18(23)14-22-10-9-15-5-2-3-6-17(15)13-22;20-27(25,26)18-8-4-3-7-17(18)19(24)21-11-16(23)13-22-10-9-14-5-1-2-6-15(14)12-22/h2-8,17,25,30H,9-16,18-20H2,1H3;2-8,15,23,29H,9-14,16-18H2,1H3,(H,25,30);1-7,14,23,25,29H,8-13,15-18H2,(H,26,30);2-4,6-9,14,22-23,28H,5,10-13,15-17H2,1H3,(H,25,29);3-9,16,22,27H,10-15,17-18H2,1-2H3;1-7,14,22,24,28H,8-13,15-17H2,(H,25,29);2-9,19,22,24H,10-14H2,1H3,(H,21,25);2-8,11,18,23H,9-10,12-14H2,1H3,(H,21,24);1-8,16,23H,9-13H2,(H,21,24)(H2,20,25,26)
InChIKeyHTDGVEIAMOHUMP-UHFFFAOYSA-N
XLogP15.43
TPSA648.75 Ų
H-Bond Donors20
H-Bond Acceptors44
Rotatable Bonds62
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003604.73
LogP ≤ 515.43
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1044

Analyze 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide (CID 158580059) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide is CN(C)CCOc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CN1CCCC1c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1.CN1CCN(Cc2cccc(C(=O)CCC(O)CN3CCc4ccccc4C3)c2)CC1.CN1CCN(c2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)Nc1ccc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1.CS(=O)(=O)c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1.NS(=O)(=O)c1ccccc1C(=O)NCC(O)CN1CCc2ccccc2C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CN2CCNCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(N2CCNCC2)c1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide?
The InChIKey is HTDGVEIAMOHUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2.2C24H32N4O2.C24H31N3O2.C24H32N2O3.C23H30N4O2.C20H25N3O4S.C20H24N2O4S.C19H23N3O4S/c1-27-13-15-28(16-14-27)18-21-5-4-8-23(17-21)26(31)10-9-25(30)20-29-12-11-22-6-2-3-7-24(22)19-29;1-26-11-13-28(14-12-26)22-8-4-7-20(15-22)24(30)25-16-23(29)18-27-10-9-19-5-2-3-6-21(19)17-27;29-23(18-28-11-8-20-5-1-2-6-22(20)17-28)15-26-24(30)21-7-3-4-19(14-21)16-27-12-9-25-10-13-27;1-26-12-5-10-23(26)19-8-4-9-20(14-19)24(29)25-15-22(28)17-27-13-11-18-6-2-3-7-21(18)16-27;1-25(2)14-15-29-23-9-5-8-20(16-23)24(28)11-10-22(27)18-26-13-12-19-6-3-4-7-21(19)17-26;28-22(17-26-11-8-18-4-1-2-5-20(18)16-26)15-25-23(29)19-6-3-7-21(14-19)27-12-9-24-10-13-27;1-28(26,27)22-18-8-6-16(7-9-18)20(25)21-12-19(24)14-23-11-10-15-4-2-3-5-17(15)13-23;1-27(25,26)19-8-4-7-16(11-19)20(24)21-12-18(23)14-22-10-9-15-5-2-3-6-17(15)13-22;20-27(25,26)18-8-4-3-7-17(18)19(24)21-11-16(23)13-22-10-9-14-5-1-2-6-15(14)12-22/h2-8,17,25,30H,9-16,18-20H2,1H3;2-8,15,23,29H,9-14,16-18H2,1H3,(H,25,30);1-7,14,23,25,29H,8-13,15-18H2,(H,26,30);2-4,6-9,14,22-23,28H,5,10-13,15-17H2,1H3,(H,25,29);3-9,16,22,27H,10-15,17-18H2,1-2H3;1-7,14,22,24,28H,8-13,15-17H2,(H,25,29);2-9,19,22,24H,10-14H2,1H3,(H,21,25);2-8,11,18,23H,9-10,12-14H2,1H3,(H,21,24);1-8,16,23H,9-13H2,(H,21,24)(H2,20,25,26).
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide?
5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide has a molecular weight of 3604.73 g/mol, XLogP of 15.43, 62 rotatable bonds, 20 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methanesulfonamido)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methylsulfonylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-sulfamoylbenzamide is sourced from PubChem (CID 158580059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).