3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide

C279H363N41O31 — CID 158346251

IUPAC3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide
SMILESCC(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)NCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC1CC(Nc2cccc(C(=O)CC[C@@H](O)CN3CCc4ccccc4C3)c2)CC(C)O1.COc1ccc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ccc2n1.Cn1ccc(C(=O)NCC(O)CN2CCc3ccccc3C2)n1.Cn1nccc1C(=O)NCC(O)CN1CCc2ccccc2C1.NCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.O=C(CCC(O)CN1CCc2ccccc2C1)c1cccc(CO)c1.O=C(NCC(O)CN1CCc2ccccc2C1)C1=CC=NC1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(NC2CCNCC2)cc1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(C2CCOC2)c1
InChIInChI=1S/C29H40N4O3.C28H39N5O3.C27H36N4O3.C27H36N2O3.C26H37N5O2.C24H32N4O2.C23H25N3O3.C23H28N2O3.C21H25NO3.2C17H22N4O2.C17H21N3O2/c1-23(34)6-5-12-31-14-16-32(17-15-31)20-24-7-4-10-26(18-24)29(36)30-19-28(35)22-33-13-11-25-8-2-3-9-27(25)21-33;1-22(34)29-10-12-31-13-15-32(16-14-31)19-23-5-4-8-25(17-23)28(36)30-18-27(35)21-33-11-9-24-6-2-3-7-26(24)20-33;1-21(32)17-29-11-13-30(14-12-29)18-22-5-4-8-24(15-22)27(34)28-16-26(33)20-31-10-9-23-6-2-3-7-25(23)19-31;1-19-14-25(15-20(2)32-19)28-24-9-5-8-22(16-24)27(31)11-10-26(30)18-29-13-12-21-6-3-4-7-23(21)17-29;27-9-11-29-12-14-30(15-13-29)18-21-4-3-7-23(16-21)26(33)28-17-25(32)20-31-10-8-22-5-1-2-6-24(22)19-31;29-23(17-28-14-11-18-3-1-2-4-20(18)16-28)15-26-24(30)19-5-7-21(8-6-19)27-22-9-12-25-13-10-22;1-29-22-9-7-17-12-18(6-8-21(17)25-22)23(28)24-13-20(27)15-26-11-10-16-4-2-3-5-19(16)14-26;26-22(15-25-10-8-17-4-1-2-5-20(17)14-25)13-24-23(27)19-7-3-6-18(12-19)21-9-11-28-16-21;23-15-16-4-3-7-18(12-16)21(25)9-8-20(24)14-22-11-10-17-5-1-2-6-19(17)13-22;1-20-8-7-16(19-20)17(23)18-10-15(22)12-21-9-6-13-4-2-3-5-14(13)11-21;1-20-16(6-8-19-20)17(23)18-10-15(22)12-21-9-7-13-4-2-3-5-14(13)11-21;21-16(10-19-17(22)14-5-7-18-9-14)12-20-8-6-13-3-1-2-4-15(13)11-20/h2-4,7-10,18,28,35H,5-6,11-17,19-22H2,1H3,(H,30,36);2-8,17,27,35H,9-16,18-21H2,1H3,(H,29,34)(H,30,36);2-8,15,26,33H,9-14,16-20H2,1H3,(H,28,34);3-9,16,19-20,25-26,28,30H,10-15,17-18H2,1-2H3;1-7,16,25,32H,8-15,17-20,27H2,(H,28,33);1-8,22-23,25,27,29H,9-17H2,(H,26,30);2-9,12,20,27H,10-11,13-15H2,1H3,(H,24,28);1-7,12,21-22,26H,8-11,13-16H2,(H,24,27);1-7,12,20,23-24H,8-11,13-15H2;2-5,7-8,15,22H,6,9-12H2,1H3,(H,18,23);2-6,8,15,22H,7,9-12H2,1H3,(H,18,23);1-5,7,16,21H,6,8-12H2,(H,19,22)/t;;;19?,20?,25?,26-;;;;;;;;/m...1......../s1
InChIKeyGRTPRAJIWKOOGU-USRRAGGUSA-N
MW4787.23 g/mol
LogP21.27
Rot. Bonds88

About 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide

3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide (PubChem CID 158346251) has the molecular formula C279H363N41O31 and a molecular weight of 4787.23 g/mol. Its IUPAC name is 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide
PubChem CID158346251
Molecular FormulaC279H363N41O31
Molecular Weight4787.23 g/mol
Exact Mass4783.81
IUPAC Name3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide
SMILESCC(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)NCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC1CC(Nc2cccc(C(=O)CC[C@@H](O)CN3CCc4ccccc4C3)c2)CC(C)O1.COc1ccc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ccc2n1.Cn1ccc(C(=O)NCC(O)CN2CCc3ccccc3C2)n1.Cn1nccc1C(=O)NCC(O)CN1CCc2ccccc2C1.NCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.O=C(CCC(O)CN1CCc2ccccc2C1)c1cccc(CO)c1.O=C(NCC(O)CN1CCc2ccccc2C1)C1=CC=NC1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(NC2CCNCC2)cc1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(C2CCOC2)c1
InChIInChI=1S/C29H40N4O3.C28H39N5O3.C27H36N4O3.C27H36N2O3.C26H37N5O2.C24H32N4O2.C23H25N3O3.C23H28N2O3.C21H25NO3.2C17H22N4O2.C17H21N3O2/c1-23(34)6-5-12-31-14-16-32(17-15-31)20-24-7-4-10-26(18-24)29(36)30-19-28(35)22-33-13-11-25-8-2-3-9-27(25)21-33;1-22(34)29-10-12-31-13-15-32(16-14-31)19-23-5-4-8-25(17-23)28(36)30-18-27(35)21-33-11-9-24-6-2-3-7-26(24)20-33;1-21(32)17-29-11-13-30(14-12-29)18-22-5-4-8-24(15-22)27(34)28-16-26(33)20-31-10-9-23-6-2-3-7-25(23)19-31;1-19-14-25(15-20(2)32-19)28-24-9-5-8-22(16-24)27(31)11-10-26(30)18-29-13-12-21-6-3-4-7-23(21)17-29;27-9-11-29-12-14-30(15-13-29)18-21-4-3-7-23(16-21)26(33)28-17-25(32)20-31-10-8-22-5-1-2-6-24(22)19-31;29-23(17-28-14-11-18-3-1-2-4-20(18)16-28)15-26-24(30)19-5-7-21(8-6-19)27-22-9-12-25-13-10-22;1-29-22-9-7-17-12-18(6-8-21(17)25-22)23(28)24-13-20(27)15-26-11-10-16-4-2-3-5-19(16)14-26;26-22(15-25-10-8-17-4-1-2-5-20(17)14-25)13-24-23(27)19-7-3-6-18(12-19)21-9-11-28-16-21;23-15-16-4-3-7-18(12-16)21(25)9-8-20(24)14-22-11-10-17-5-1-2-6-19(17)13-22;1-20-8-7-16(19-20)17(23)18-10-15(22)12-21-9-6-13-4-2-3-5-14(13)11-21;1-20-16(6-8-19-20)17(23)18-10-15(22)12-21-9-7-13-4-2-3-5-14(13)11-21;21-16(10-19-17(22)14-5-7-18-9-14)12-20-8-6-13-3-1-2-4-15(13)11-20/h2-4,7-10,18,28,35H,5-6,11-17,19-22H2,1H3,(H,30,36);2-8,17,27,35H,9-16,18-21H2,1H3,(H,29,34)(H,30,36);2-8,15,26,33H,9-14,16-20H2,1H3,(H,28,34);3-9,16,19-20,25-26,28,30H,10-15,17-18H2,1-2H3;1-7,16,25,32H,8-15,17-20,27H2,(H,28,33);1-8,22-23,25,27,29H,9-17H2,(H,26,30);2-9,12,20,27H,10-11,13-15H2,1H3,(H,24,28);1-7,12,21-22,26H,8-11,13-16H2,(H,24,27);1-7,12,20,23-24H,8-11,13-15H2;2-5,7-8,15,22H,6,9-12H2,1H3,(H,18,23);2-6,8,15,22H,7,9-12H2,1H3,(H,18,23);1-5,7,16,21H,6,8-12H2,(H,19,22)/t;;;19?,20?,25?,26-;;;;;;;;/m...1......../s1
InChIKeyGRTPRAJIWKOOGU-USRRAGGUSA-N
XLogP21.27
TPSA866.86 Ų
H-Bond Donors28
H-Bond Acceptors61
Rotatable Bonds88
Heavy Atoms351
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004787.23
LogP ≤ 521.27
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1061

Analyze 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide 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 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide?
The IUPAC name of 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide (CID 158346251) is 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide.
What is the SMILES notation for 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide?
The canonical SMILES for 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide is CC(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)NCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC1CC(Nc2cccc(C(=O)CC[C@@H](O)CN3CCc4ccccc4C3)c2)CC(C)O1.COc1ccc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ccc2n1.Cn1ccc(C(=O)NCC(O)CN2CCc3ccccc3C2)n1.Cn1nccc1C(=O)NCC(O)CN1CCc2ccccc2C1.NCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.O=C(CCC(O)CN1CCc2ccccc2C1)c1cccc(CO)c1.O=C(NCC(O)CN1CCc2ccccc2C1)C1=CC=NC1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(NC2CCNCC2)cc1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(C2CCOC2)c1.
What is the InChIKey of 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide?
The InChIKey is GRTPRAJIWKOOGU-USRRAGGUSA-N. The full InChI is InChI=1S/C29H40N4O3.C28H39N5O3.C27H36N4O3.C27H36N2O3.C26H37N5O2.C24H32N4O2.C23H25N3O3.C23H28N2O3.C21H25NO3.2C17H22N4O2.C17H21N3O2/c1-23(34)6-5-12-31-14-16-32(17-15-31)20-24-7-4-10-26(18-24)29(36)30-19-28(35)22-33-13-11-25-8-2-3-9-27(25)21-33;1-22(34)29-10-12-31-13-15-32(16-14-31)19-23-5-4-8-25(17-23)28(36)30-18-27(35)21-33-11-9-24-6-2-3-7-26(24)20-33;1-21(32)17-29-11-13-30(14-12-29)18-22-5-4-8-24(15-22)27(34)28-16-26(33)20-31-10-9-23-6-2-3-7-25(23)19-31;1-19-14-25(15-20(2)32-19)28-24-9-5-8-22(16-24)27(31)11-10-26(30)18-29-13-12-21-6-3-4-7-23(21)17-29;27-9-11-29-12-14-30(15-13-29)18-21-4-3-7-23(16-21)26(33)28-17-25(32)20-31-10-8-22-5-1-2-6-24(22)19-31;29-23(17-28-14-11-18-3-1-2-4-20(18)16-28)15-26-24(30)19-5-7-21(8-6-19)27-22-9-12-25-13-10-22;1-29-22-9-7-17-12-18(6-8-21(17)25-22)23(28)24-13-20(27)15-26-11-10-16-4-2-3-5-19(16)14-26;26-22(15-25-10-8-17-4-1-2-5-20(17)14-25)13-24-23(27)19-7-3-6-18(12-19)21-9-11-28-16-21;23-15-16-4-3-7-18(12-16)21(25)9-8-20(24)14-22-11-10-17-5-1-2-6-19(17)13-22;1-20-8-7-16(19-20)17(23)18-10-15(22)12-21-9-6-13-4-2-3-5-14(13)11-21;1-20-16(6-8-19-20)17(23)18-10-15(22)12-21-9-7-13-4-2-3-5-14(13)11-21;21-16(10-19-17(22)14-5-7-18-9-14)12-20-8-6-13-3-1-2-4-15(13)11-20/h2-4,7-10,18,28,35H,5-6,11-17,19-22H2,1H3,(H,30,36);2-8,17,27,35H,9-16,18-21H2,1H3,(H,29,34)(H,30,36);2-8,15,26,33H,9-14,16-20H2,1H3,(H,28,34);3-9,16,19-20,25-26,28,30H,10-15,17-18H2,1-2H3;1-7,16,25,32H,8-15,17-20,27H2,(H,28,33);1-8,22-23,25,27,29H,9-17H2,(H,26,30);2-9,12,20,27H,10-11,13-15H2,1H3,(H,24,28);1-7,12,21-22,26H,8-11,13-16H2,(H,24,27);1-7,12,20,23-24H,8-11,13-15H2;2-5,7-8,15,22H,6,9-12H2,1H3,(H,18,23);2-6,8,15,22H,7,9-12H2,1H3,(H,18,23);1-5,7,16,21H,6,8-12H2,(H,19,22)/t;;;19?,20?,25?,26-;;;;;;;;/m...1......../s1.
What are the key properties of 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide?
3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide has a molecular weight of 4787.23 g/mol, XLogP of 21.27, 88 rotatable bonds, 28 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4R)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[(2,6-dimethyloxan-4-yl)amino]phenyl]-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-(hydroxymethyl)phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methoxyquinoline-6-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 158346251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).