5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide

C281H344F3N37O36S — CID 161480378

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide
SMILESCC1=NN(c2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C(=O)C1.CCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.Cc1ccc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ccc2n1.O=C(CCC(O)CN1CCc2ccccc2C1)c1cccc(NCCCO)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2c(c1)OCCN2.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2nccnc2c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CN2CCN(CC(F)(F)F)CC2)c1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cccc(CC2CCOC2)c1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cccc(OC2CCOCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc(OC2CCOCC2)c1.O=C1COc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ccc2N1
InChIInChI=1S/C26H33F3N4O2.C26H36N4O2.C25H34N4O4S.2C24H30N2O4.C24H30N2O3.C23H26N4O3.C23H25N3O2.C23H30N2O3.C21H22N4O2.C21H23N3O4.C21H25N3O3/c27-26(28,29)19-32-12-10-31(11-13-32)16-20-4-3-7-22(14-20)25(35)30-15-24(34)18-33-9-8-21-5-1-2-6-23(21)17-33;1-2-28-12-14-29(15-13-28)18-21-6-5-9-23(16-21)26(32)27-17-25(31)20-30-11-10-22-7-3-4-8-24(22)19-30;1-34(32,33)29-13-11-27(12-14-29)17-20-5-4-8-22(15-20)25(31)26-16-24(30)19-28-10-9-21-6-2-3-7-23(21)18-28;2*27-21(17-26-11-8-18-4-1-2-5-20(18)16-26)15-25-24(28)19-6-3-7-23(14-19)30-22-9-12-29-13-10-22;27-23(16-26-10-8-20-5-1-2-6-22(20)15-26)14-25-24(28)21-7-3-4-18(13-21)12-19-9-11-29-17-19;1-16-12-22(29)27(25-16)20-8-6-18(7-9-20)23(30)24-13-21(28)15-26-11-10-17-4-2-3-5-19(17)14-26;1-16-6-7-18-12-19(8-9-22(18)25-16)23(28)24-13-21(27)15-26-11-10-17-4-2-3-5-20(17)14-26;26-14-4-12-24-21-8-3-7-19(15-21)23(28)10-9-22(27)17-25-13-11-18-5-1-2-6-20(18)16-25;26-18(14-25-10-7-15-3-1-2-4-17(15)13-25)12-24-21(27)16-5-6-19-20(11-16)23-9-8-22-19;25-17(12-24-8-7-14-3-1-2-4-16(14)11-24)10-22-21(27)15-5-6-18-19(9-15)28-13-20(26)23-18;25-18(14-24-9-7-15-3-1-2-4-17(15)13-24)12-23-21(26)16-5-6-19-20(11-16)27-10-8-22-19/h1-7,14,24,34H,8-13,15-19H2,(H,30,35);3-9,16,25,31H,2,10-15,17-20H2,1H3,(H,27,32);2-8,15,24,30H,9-14,16-19H2,1H3,(H,26,31);2*1-7,14,21-22,27H,8-13,15-17H2,(H,25,28);1-7,13,19,23,27H,8-12,14-17H2,(H,25,28);2-9,21,28H,10-15H2,1H3,(H,24,30);2-9,12,21,27H,10-11,13-15H2,1H3,(H,24,28);1-3,5-8,15,22,24,26-27H,4,9-14,16-17H2;1-6,8-9,11,18,26H,7,10,12-14H2,(H,24,27);1-6,9,17,25H,7-8,10-13H2,(H,22,27)(H,23,26);1-6,11,18,22,25H,7-10,12-14H2,(H,23,26)/t;;;2*21-;19?,23-;;;;;;/m...101....../s1
InChIKeyWEGWADCUWSIFLS-ZRDFCWEFSA-N
MW4905.13 g/mol
LogP24.69
Rot. Bonds81

About 5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide

5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide (PubChem CID 161480378) has the molecular formula C281H344F3N37O36S and a molecular weight of 4905.13 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide
PubChem CID161480378
Molecular FormulaC281H344F3N37O36S
Molecular Weight4905.13 g/mol
Exact Mass4901.59
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide
SMILESCC1=NN(c2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C(=O)C1.CCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.Cc1ccc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ccc2n1.O=C(CCC(O)CN1CCc2ccccc2C1)c1cccc(NCCCO)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2c(c1)OCCN2.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2nccnc2c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CN2CCN(CC(F)(F)F)CC2)c1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cccc(CC2CCOC2)c1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cccc(OC2CCOCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc(OC2CCOCC2)c1.O=C1COc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ccc2N1
InChIInChI=1S/C26H33F3N4O2.C26H36N4O2.C25H34N4O4S.2C24H30N2O4.C24H30N2O3.C23H26N4O3.C23H25N3O2.C23H30N2O3.C21H22N4O2.C21H23N3O4.C21H25N3O3/c27-26(28,29)19-32-12-10-31(11-13-32)16-20-4-3-7-22(14-20)25(35)30-15-24(34)18-33-9-8-21-5-1-2-6-23(21)17-33;1-2-28-12-14-29(15-13-28)18-21-6-5-9-23(16-21)26(32)27-17-25(31)20-30-11-10-22-7-3-4-8-24(22)19-30;1-34(32,33)29-13-11-27(12-14-29)17-20-5-4-8-22(15-20)25(31)26-16-24(30)19-28-10-9-21-6-2-3-7-23(21)18-28;2*27-21(17-26-11-8-18-4-1-2-5-20(18)16-26)15-25-24(28)19-6-3-7-23(14-19)30-22-9-12-29-13-10-22;27-23(16-26-10-8-20-5-1-2-6-22(20)15-26)14-25-24(28)21-7-3-4-18(13-21)12-19-9-11-29-17-19;1-16-12-22(29)27(25-16)20-8-6-18(7-9-20)23(30)24-13-21(28)15-26-11-10-17-4-2-3-5-19(17)14-26;1-16-6-7-18-12-19(8-9-22(18)25-16)23(28)24-13-21(27)15-26-11-10-17-4-2-3-5-20(17)14-26;26-14-4-12-24-21-8-3-7-19(15-21)23(28)10-9-22(27)17-25-13-11-18-5-1-2-6-20(18)16-25;26-18(14-25-10-7-15-3-1-2-4-17(15)13-25)12-24-21(27)16-5-6-19-20(11-16)23-9-8-22-19;25-17(12-24-8-7-14-3-1-2-4-16(14)11-24)10-22-21(27)15-5-6-18-19(9-15)28-13-20(26)23-18;25-18(14-24-9-7-15-3-1-2-4-17(15)13-24)12-23-21(26)16-5-6-19-20(11-16)27-10-8-22-19/h1-7,14,24,34H,8-13,15-19H2,(H,30,35);3-9,16,25,31H,2,10-15,17-20H2,1H3,(H,27,32);2-8,15,24,30H,9-14,16-19H2,1H3,(H,26,31);2*1-7,14,21-22,27H,8-13,15-17H2,(H,25,28);1-7,13,19,23,27H,8-12,14-17H2,(H,25,28);2-9,21,28H,10-15H2,1H3,(H,24,30);2-9,12,21,27H,10-11,13-15H2,1H3,(H,24,28);1-3,5-8,15,22,24,26-27H,4,9-14,16-17H2;1-6,8-9,11,18,26H,7,10,12-14H2,(H,24,27);1-6,9,17,25H,7-8,10-13H2,(H,22,27)(H,23,26);1-6,11,18,22,25H,7-10,12-14H2,(H,23,26)/t;;;2*21-;19?,23-;;;;;;/m...101....../s1
InChIKeyWEGWADCUWSIFLS-ZRDFCWEFSA-N
XLogP24.69
TPSA881.73 Ų
H-Bond Donors27
H-Bond Acceptors59
Rotatable Bonds81
Heavy Atoms358
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004905.13
LogP ≤ 524.69
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1059

Analyze 5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide with MolForge

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What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide (CID 161480378) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide is CC1=NN(c2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C(=O)C1.CCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.Cc1ccc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ccc2n1.O=C(CCC(O)CN1CCc2ccccc2C1)c1cccc(NCCCO)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2c(c1)OCCN2.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2nccnc2c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CN2CCN(CC(F)(F)F)CC2)c1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cccc(CC2CCOC2)c1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cccc(OC2CCOCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc(OC2CCOCC2)c1.O=C1COc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ccc2N1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide?
The InChIKey is WEGWADCUWSIFLS-ZRDFCWEFSA-N. The full InChI is InChI=1S/C26H33F3N4O2.C26H36N4O2.C25H34N4O4S.2C24H30N2O4.C24H30N2O3.C23H26N4O3.C23H25N3O2.C23H30N2O3.C21H22N4O2.C21H23N3O4.C21H25N3O3/c27-26(28,29)19-32-12-10-31(11-13-32)16-20-4-3-7-22(14-20)25(35)30-15-24(34)18-33-9-8-21-5-1-2-6-23(21)17-33;1-2-28-12-14-29(15-13-28)18-21-6-5-9-23(16-21)26(32)27-17-25(31)20-30-11-10-22-7-3-4-8-24(22)19-30;1-34(32,33)29-13-11-27(12-14-29)17-20-5-4-8-22(15-20)25(31)26-16-24(30)19-28-10-9-21-6-2-3-7-23(21)18-28;2*27-21(17-26-11-8-18-4-1-2-5-20(18)16-26)15-25-24(28)19-6-3-7-23(14-19)30-22-9-12-29-13-10-22;27-23(16-26-10-8-20-5-1-2-6-22(20)15-26)14-25-24(28)21-7-3-4-18(13-21)12-19-9-11-29-17-19;1-16-12-22(29)27(25-16)20-8-6-18(7-9-20)23(30)24-13-21(28)15-26-11-10-17-4-2-3-5-19(17)14-26;1-16-6-7-18-12-19(8-9-22(18)25-16)23(28)24-13-21(27)15-26-11-10-17-4-2-3-5-20(17)14-26;26-14-4-12-24-21-8-3-7-19(15-21)23(28)10-9-22(27)17-25-13-11-18-5-1-2-6-20(18)16-25;26-18(14-25-10-7-15-3-1-2-4-17(15)13-25)12-24-21(27)16-5-6-19-20(11-16)23-9-8-22-19;25-17(12-24-8-7-14-3-1-2-4-16(14)11-24)10-22-21(27)15-5-6-18-19(9-15)28-13-20(26)23-18;25-18(14-24-9-7-15-3-1-2-4-17(15)13-24)12-23-21(26)16-5-6-19-20(11-16)27-10-8-22-19/h1-7,14,24,34H,8-13,15-19H2,(H,30,35);3-9,16,25,31H,2,10-15,17-20H2,1H3,(H,27,32);2-8,15,24,30H,9-14,16-19H2,1H3,(H,26,31);2*1-7,14,21-22,27H,8-13,15-17H2,(H,25,28);1-7,13,19,23,27H,8-12,14-17H2,(H,25,28);2-9,21,28H,10-15H2,1H3,(H,24,30);2-9,12,21,27H,10-11,13-15H2,1H3,(H,24,28);1-3,5-8,15,22,24,26-27H,4,9-14,16-17H2;1-6,8-9,11,18,26H,7,10,12-14H2,(H,24,27);1-6,9,17,25H,7-8,10-13H2,(H,22,27)(H,23,26);1-6,11,18,22,25H,7-10,12-14H2,(H,23,26)/t;;;2*21-;19?,23-;;;;;;/m...101....../s1.
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide?
5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide has a molecular weight of 4905.13 g/mol, XLogP of 24.69, 81 rotatable bonds, 27 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(3-hydroxypropylamino)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-ethylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 161480378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).