2-(2-cyclohexylethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-(1-methylindol-3-yl)pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1-benzofuran-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indazole-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-morpholin-2-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-2-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
C334H395N43O38S — CID 158399960
Data last refreshed: (MolForge compound catalog, from PubChem)
About 2-(2-cyclohexylethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-(1-methylindol-3-yl)pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1-benzofuran-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indazole-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-morpholin-2-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-2-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
2-(2-cyclohexylethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-(1-methylindol-3-yl)pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1-benzofuran-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indazole-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-morpholin-2-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-2-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 158399960) has the molecular formula C334H395N43O38S and a molecular weight of 5652.16 g/mol. Its IUPAC name is 2-(2-cyclohexylethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-(1-methylindol-3-yl)pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1-benzofuran-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indazole-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-morpholin-2-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-2-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
Molecular Properties
| Compound Name | 2-(2-cyclohexylethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-(1-methylindol-3-yl)pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1-benzofuran-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indazole-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-morpholin-2-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-2-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide |
|---|---|
| PubChem CID | 158399960 |
| Molecular Formula | C334H395N43O38S |
| Molecular Weight | 5652.16 g/mol |
| Exact Mass | 5648.00 |
| IUPAC Name | 2-(2-cyclohexylethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-(1-methylindol-3-yl)pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1-benzofuran-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indazole-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-morpholin-2-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-2-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide |
| SMILES | CN1CCC(Cc2cccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.COc1ccc2oc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2c1.Cn1cc(C(=O)CC[C@H](O)CN2CCc3ccccc3C2)c2ccccc21.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1c[nH]c2ccccc12.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1)CCCC2.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1)CCO2.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1)OCO2.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc2[nH]cnc12.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc2c1OCCO2.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCC2CCCCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCC2CCCCN2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCC2CNCCO2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cnc2ccccc2n1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1csc2ccccc12.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1n[nH]c2ccccc12 |
| InChI | InChI=1S/2C26H35N3O2.C25H34N4O2.C24H32N4O3.C23H26N2O2.C23H28N2O2.C22H24N2O4.C21H22N4O2.C21H23N3O2.C21H24N2O4.C21H24N2O3.C21H22N2O2S.2C20H22N4O2.C20H22N2O4/c1-28-12-9-20(10-13-28)15-21-5-4-8-23(16-21)26(31)27-17-25(30)19-29-14-11-22-6-2-3-7-24(22)18-29;30-25(19-29-15-13-21-8-4-5-9-23(21)18-29)17-28-26(31)22-12-14-27-24(16-22)11-10-20-6-2-1-3-7-20;30-24(18-29-14-11-19-5-1-2-6-21(19)17-29)16-28-25(31)20-10-13-27-23(15-20)9-8-22-7-3-4-12-26-22;29-22(17-28-11-8-18-3-1-2-4-20(18)16-28)14-27-24(30)19-7-9-26-21(13-19)5-6-23-15-25-10-12-31-23;1-24-16-21(20-8-4-5-9-22(20)24)23(27)11-10-19(26)15-25-13-12-17-6-2-3-7-18(17)14-25;26-22(16-25-12-11-18-6-2-4-8-21(18)15-25)14-24-23(27)20-10-9-17-5-1-3-7-19(17)13-20;1-27-19-6-7-20-17(10-19)11-21(28-20)22(26)23-12-18(25)14-24-9-8-15-4-2-3-5-16(15)13-24;26-17(14-25-10-9-15-5-1-2-6-16(15)13-25)11-23-21(27)20-12-22-18-7-3-4-8-19(18)24-20;25-17(14-24-10-9-15-5-1-2-6-16(15)13-24)11-23-21(26)19-12-22-20-8-4-3-7-18(19)20;24-17(14-23-9-8-15-4-1-2-5-16(15)13-23)12-22-21(25)18-6-3-7-19-20(18)27-11-10-26-19;24-19(14-23-9-7-15-3-1-2-4-18(15)13-23)12-22-21(25)17-5-6-20-16(11-17)8-10-26-20;24-17(13-23-10-9-15-5-1-2-6-16(15)12-23)11-22-21(25)19-14-26-20-8-4-3-7-18(19)20;25-16(13-24-10-9-14-5-1-2-6-15(14)12-24)11-21-20(26)19-17-7-3-4-8-18(17)22-23-19;25-16(12-24-9-8-14-4-1-2-5-15(14)11-24)10-21-20(26)17-6-3-7-18-19(17)23-13-22-18;23-17(12-22-8-7-14-3-1-2-4-16(14)11-22)10-21-20(24)15-5-6-18-19(9-15)26-13-25-18/h2-8,16,20,25,30H,9-15,17-19H2,1H3,(H,27,31);4-5,8-9,12,14,16,20,25,30H,1-3,6-7,10-11,13,15,17-19H2,(H,28,31);1-2,5-6,10,13,15,22,24,26,30H,3-4,7-9,11-12,14,16-18H2,(H,28,31);1-4,7,9,13,22-23,25,29H,5-6,8,10-12,14-17H2,(H,27,30);2-9,16,19,26H,10-15H2,1H3;2,4,6,8-10,13,22,26H,1,3,5,7,11-12,14-16H2,(H,24,27);2-7,10-11,18,25H,8-9,12-14H2,1H3,(H,23,26);1-8,12,17,26H,9-11,13-14H2,(H,23,27);1-8,12,17,22,25H,9-11,13-14H2,(H,23,26);1-7,17,24H,8-14H2,(H,22,25);1-6,11,19,24H,7-10,12-14H2,(H,22,25);1-8,14,17,24H,9-13H2,(H,22,25);1-8,16,25H,9-13H2,(H,21,26)(H,22,23);1-7,13,16,25H,8-12H2,(H,21,26)(H,22,23);1-6,9,17,23H,7-8,10-13H2,(H,21,24)/t2*25-;22?,24-;22-,23?;19-;22-;18-;3*17-;19-;17-;2*16-;17-/m000000000000000/s1 |
| InChIKey | GXZCQXPUEWQWIE-SCYWAZQRSA-N |
| XLogP | 34.30 |
| TPSA | 1024.10 Ų |
| H-Bond Donors | 34 |
| H-Bond Acceptors | 65 |
| Rotatable Bonds | 88 |
| Heavy Atoms | 416 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5652.16 |
| LogP ≤ 5 | 34.30 |
| H-Bond Donors ≤ 5 | 34 |
| H-Bond Acceptors ≤ 10 | 65 |
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