N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide

C206H280N34O32S4 — CID 157237345

IUPACN-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide
SMILESCC(C)N1CCN(S(=O)(=O)c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1.CCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1.CN1CCN(c2cccc(OCC(=O)NC[C@@H](O)CN3CCc4ccccc4C3)c2S(=O)(=O)N(C)C)CC1.CN1CC[C@@H](CN(C)S(=O)(=O)c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1.CN1CC[C@H](CN(C)S(=O)(=O)c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1.COc1cccc(C(=O)NCCc2ncc[nH]2)c1.Cn1c(CCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)nc2ccccc21.O=C(COc1ccccc1N1CCNCC1)NC[C@@H](O)CN1CCc2ccccc2C1.O=C(COc1ccccc1N1CCNCC1)NC[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C27H39N5O5S.2C27H38N4O5S.C26H36N4O5S.2C24H32N4O3.C23H28N4O2.C15H22N2O2.C13H15N3O2/c1-29(2)38(35,36)27-24(32-15-13-30(3)14-16-32)9-6-10-25(27)37-20-26(34)28-17-23(33)19-31-12-11-21-7-4-5-8-22(21)18-31;2*1-29-13-11-21(16-29)17-30(2)37(34,35)26-10-6-5-9-25(26)36-20-27(33)28-15-24(32)19-31-14-12-22-7-3-4-8-23(22)18-31;1-20(2)29-13-14-30(19-29)36(33,34)25-10-6-5-9-24(25)35-18-26(32)27-15-23(31)17-28-12-11-21-7-3-4-8-22(21)16-28;2*29-21(17-27-12-9-19-5-1-2-6-20(19)16-27)15-26-24(30)18-31-23-8-4-3-7-22(23)28-13-10-25-11-14-28;1-26-21-9-5-4-8-20(21)25-22(26)10-11-23(29)24-14-19(28)16-27-13-12-17-6-2-3-7-18(17)15-27;1-2-15(19)16-9-14(18)11-17-8-7-12-5-3-4-6-13(12)10-17;1-18-11-4-2-3-10(9-11)13(17)16-6-5-12-14-7-8-15-12/h4-10,23,33H,11-20H2,1-3H3,(H,28,34);2*3-10,21,24,32H,11-20H2,1-2H3,(H,28,33);3-10,20,23,31H,11-19H2,1-2H3,(H,27,32);2*1-8,21,25,29H,9-18H2,(H,26,30);2-9,19,28H,10-16H2,1H3,(H,24,29);3-6,14,18H,2,7-11H2,1H3,(H,16,19);2-4,7-9H,5-6H2,1H3,(H,14,15)(H,16,17)/t23-;21-,24+;21-,24-;23-;2*21-;19-;14-;/m10111011./s1
InChIKeyAUUHWWOHXCTJHM-HTXYAXQFSA-N
MW3872.98 g/mol
LogP10.61
Rot. Bonds75

About N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide

N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide (PubChem CID 157237345) has the molecular formula C206H280N34O32S4 and a molecular weight of 3872.98 g/mol. Its IUPAC name is N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide
PubChem CID157237345
Molecular FormulaC206H280N34O32S4
Molecular Weight3872.98 g/mol
Exact Mass3870.02
IUPAC NameN-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide
SMILESCC(C)N1CCN(S(=O)(=O)c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1.CCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1.CN1CCN(c2cccc(OCC(=O)NC[C@@H](O)CN3CCc4ccccc4C3)c2S(=O)(=O)N(C)C)CC1.CN1CC[C@@H](CN(C)S(=O)(=O)c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1.CN1CC[C@H](CN(C)S(=O)(=O)c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1.COc1cccc(C(=O)NCCc2ncc[nH]2)c1.Cn1c(CCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)nc2ccccc21.O=C(COc1ccccc1N1CCNCC1)NC[C@@H](O)CN1CCc2ccccc2C1.O=C(COc1ccccc1N1CCNCC1)NC[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C27H39N5O5S.2C27H38N4O5S.C26H36N4O5S.2C24H32N4O3.C23H28N4O2.C15H22N2O2.C13H15N3O2/c1-29(2)38(35,36)27-24(32-15-13-30(3)14-16-32)9-6-10-25(27)37-20-26(34)28-17-23(33)19-31-12-11-21-7-4-5-8-22(21)18-31;2*1-29-13-11-21(16-29)17-30(2)37(34,35)26-10-6-5-9-25(26)36-20-27(33)28-15-24(32)19-31-14-12-22-7-3-4-8-23(22)18-31;1-20(2)29-13-14-30(19-29)36(33,34)25-10-6-5-9-24(25)35-18-26(32)27-15-23(31)17-28-12-11-21-7-3-4-8-22(21)16-28;2*29-21(17-27-12-9-19-5-1-2-6-20(19)16-27)15-26-24(30)18-31-23-8-4-3-7-22(23)28-13-10-25-11-14-28;1-26-21-9-5-4-8-20(21)25-22(26)10-11-23(29)24-14-19(28)16-27-13-12-17-6-2-3-7-18(17)15-27;1-2-15(19)16-9-14(18)11-17-8-7-12-5-3-4-6-13(12)10-17;1-18-11-4-2-3-10(9-11)13(17)16-6-5-12-14-7-8-15-12/h4-10,23,33H,11-20H2,1-3H3,(H,28,34);2*3-10,21,24,32H,11-20H2,1-2H3,(H,28,33);3-10,20,23,31H,11-19H2,1-2H3,(H,27,32);2*1-8,21,25,29H,9-18H2,(H,26,30);2-9,19,28H,10-16H2,1H3,(H,24,29);3-6,14,18H,2,7-11H2,1H3,(H,16,19);2-4,7-9H,5-6H2,1H3,(H,14,15)(H,16,17)/t23-;21-,24+;21-,24-;23-;2*21-;19-;14-;/m10111011./s1
InChIKeyAUUHWWOHXCTJHM-HTXYAXQFSA-N
XLogP10.61
TPSA757.03 Ų
H-Bond Donors20
H-Bond Acceptors52
Rotatable Bonds75
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003872.98
LogP ≤ 510.61
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1052

Analyze N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide?
The IUPAC name of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide (CID 157237345) is N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide is CC(C)N1CCN(S(=O)(=O)c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1.CCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1.CN1CCN(c2cccc(OCC(=O)NC[C@@H](O)CN3CCc4ccccc4C3)c2S(=O)(=O)N(C)C)CC1.CN1CC[C@@H](CN(C)S(=O)(=O)c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1.CN1CC[C@H](CN(C)S(=O)(=O)c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1.COc1cccc(C(=O)NCCc2ncc[nH]2)c1.Cn1c(CCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)nc2ccccc21.O=C(COc1ccccc1N1CCNCC1)NC[C@@H](O)CN1CCc2ccccc2C1.O=C(COc1ccccc1N1CCNCC1)NC[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide?
The InChIKey is AUUHWWOHXCTJHM-HTXYAXQFSA-N. The full InChI is InChI=1S/C27H39N5O5S.2C27H38N4O5S.C26H36N4O5S.2C24H32N4O3.C23H28N4O2.C15H22N2O2.C13H15N3O2/c1-29(2)38(35,36)27-24(32-15-13-30(3)14-16-32)9-6-10-25(27)37-20-26(34)28-17-23(33)19-31-12-11-21-7-4-5-8-22(21)18-31;2*1-29-13-11-21(16-29)17-30(2)37(34,35)26-10-6-5-9-25(26)36-20-27(33)28-15-24(32)19-31-14-12-22-7-3-4-8-23(22)18-31;1-20(2)29-13-14-30(19-29)36(33,34)25-10-6-5-9-24(25)35-18-26(32)27-15-23(31)17-28-12-11-21-7-3-4-8-22(21)16-28;2*29-21(17-27-12-9-19-5-1-2-6-20(19)16-27)15-26-24(30)18-31-23-8-4-3-7-22(23)28-13-10-25-11-14-28;1-26-21-9-5-4-8-20(21)25-22(26)10-11-23(29)24-14-19(28)16-27-13-12-17-6-2-3-7-18(17)15-27;1-2-15(19)16-9-14(18)11-17-8-7-12-5-3-4-6-13(12)10-17;1-18-11-4-2-3-10(9-11)13(17)16-6-5-12-14-7-8-15-12/h4-10,23,33H,11-20H2,1-3H3,(H,28,34);2*3-10,21,24,32H,11-20H2,1-2H3,(H,28,33);3-10,20,23,31H,11-19H2,1-2H3,(H,27,32);2*1-8,21,25,29H,9-18H2,(H,26,30);2-9,19,28H,10-16H2,1H3,(H,24,29);3-6,14,18H,2,7-11H2,1H3,(H,16,19);2-4,7-9H,5-6H2,1H3,(H,14,15)(H,16,17)/t23-;21-,24+;21-,24-;23-;2*21-;19-;14-;/m10111011./s1.
What are the key properties of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide?
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide has a molecular weight of 3872.98 g/mol, XLogP of 10.61, 75 rotatable bonds, 20 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylbenzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]sulfamoyl]phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-propan-2-ylimidazolidin-1-yl)sulfonylphenoxy]acetamide;N-[2-(1H-imidazol-2-yl)ethyl]-3-methoxybenzamide is sourced from PubChem (CID 157237345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).