2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;ethyl 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate
C144H184BBrN8O20 — CID 158845584
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;ethyl 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCCOC(=O)c1ccc(-c2cc(C)ccn2)c2c1CCCC2.CCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c2c1CCCC2.CCOC(=O)c1ccc(C2CC(C)CCN2)c2c1CCCC2.CCOC(=O)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)c2c1CCCC2.CCOC(=O)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)c2c1CCCC2.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C=O.Cc1ccnc(Br)c1
InChIInChI=1S/C35H46N2O5.C30H38N2O3.C19H27BO4.C19H27NO2.C19H21NO2.C16H19NO4.C6H6BrN/c1-8-41-33(38)28-14-13-26(24-11-9-10-12-25(24)28)30-19-22(2)15-17-36(30)21-29-27-16-18-37(34(39)42-35(4,5)6)32(27)23(3)20-31(29)40-7;1-5-35-30(33)25-11-10-23(21-8-6-7-9-22(21)25)27-16-19(2)13-15-32(27)18-26-24-12-14-31-29(24)20(3)17-28(26)34-4;1-6-22-17(21)15-11-12-16(14-10-8-7-9-13(14)15)20-23-18(2,3)19(4,5)24-20;2*1-3-22-19(21)17-9-8-16(14-6-4-5-7-15(14)17)18-12-13(2)10-11-20-18;1-10-8-13(20-5)12(9-18)11-6-7-17(14(10)11)15(19)21-16(2,3)4;1-5-2-3-8-6(7)4-5/h13-14,16,18,20,22,30H,8-12,15,17,19,21H2,1-7H3;10-12,14,17,19,27,31H,5-9,13,15-16,18H2,1-4H3;11-12H,6-10H2,1-5H3;8-9,13,18,20H,3-7,10-12H2,1-2H3;8-12H,3-7H2,1-2H3;6-9H,1-5H3;2-4H,1H3
InChIKeyIYUCBYLABAYACA-UHFFFAOYSA-N
MW2437.81 g/mol
LogP30.95
Rot. Bonds23
About 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;ethyl 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate
2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;ethyl 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate (PubChem CID 158845584) has the molecular formula C144H184BBrN8O20 and a molecular weight of 2437.81 g/mol. Its IUPAC name is 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;ethyl 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate.
Molecular Properties
| Compound Name | 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;ethyl 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate |
|---|---|
| PubChem CID | 158845584 |
| Molecular Formula | C144H184BBrN8O20 |
| Molecular Weight | 2437.81 g/mol |
| Exact Mass | 2435.29 |
| IUPAC Name | 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;ethyl 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate |
| SMILES | CCOC(=O)c1ccc(-c2cc(C)ccn2)c2c1CCCC2.CCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c2c1CCCC2.CCOC(=O)c1ccc(C2CC(C)CCN2)c2c1CCCC2.CCOC(=O)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)c2c1CCCC2.CCOC(=O)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)c2c1CCCC2.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C=O.Cc1ccnc(Br)c1 |
| InChI | InChI=1S/C35H46N2O5.C30H38N2O3.C19H27BO4.C19H27NO2.C19H21NO2.C16H19NO4.C6H6BrN/c1-8-41-33(38)28-14-13-26(24-11-9-10-12-25(24)28)30-19-22(2)15-17-36(30)21-29-27-16-18-37(34(39)42-35(4,5)6)32(27)23(3)20-31(29)40-7;1-5-35-30(33)25-11-10-23(21-8-6-7-9-22(21)25)27-16-19(2)13-15-32(27)18-26-24-12-14-31-29(24)20(3)17-28(26)34-4;1-6-22-17(21)15-11-12-16(14-10-8-7-9-13(14)15)20-23-18(2,3)19(4,5)24-20;2*1-3-22-19(21)17-9-8-16(14-6-4-5-7-15(14)17)18-12-13(2)10-11-20-18;1-10-8-13(20-5)12(9-18)11-6-7-17(14(10)11)15(19)21-16(2,3)4;1-5-2-3-8-6(7)4-5/h13-14,16,18,20,22,30H,8-12,15,17,19,21H2,1-7H3;10-12,14,17,19,27,31H,5-9,13,15-16,18H2,1-4H3;11-12H,6-10H2,1-5H3;8-9,13,18,20H,3-7,10-12H2,1-2H3;8-12H,3-7H2,1-2H3;6-9H,1-5H3;2-4H,1H3 |
| InChIKey | IYUCBYLABAYACA-UHFFFAOYSA-N |
| XLogP | 30.95 |
| TPSA | 317.26 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 174 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2437.81 |
| LogP ≤ 5 | 30.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;ethyl 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;ethyl 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate (CID 158845584) is 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;ethyl 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;ethyl 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;ethyl 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate is CCOC(=O)c1ccc(-c2cc(C)ccn2)c2c1CCCC2.CCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c2c1CCCC2.CCOC(=O)c1ccc(C2CC(C)CCN2)c2c1CCCC2.CCOC(=O)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)c2c1CCCC2.CCOC(=O)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)c2c1CCCC2.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C=O.Cc1ccnc(Br)c1.
What is the InChIKey of 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;ethyl 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The InChIKey is IYUCBYLABAYACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O5.C30H38N2O3.C19H27BO4.C19H27NO2.C19H21NO2.C16H19NO4.C6H6BrN/c1-8-41-33(38)28-14-13-26(24-11-9-10-12-25(24)28)30-19-22(2)15-17-36(30)21-29-27-16-18-37(34(39)42-35(4,5)6)32(27)23(3)20-31(29)40-7;1-5-35-30(33)25-11-10-23(21-8-6-7-9-22(21)25)27-16-19(2)13-15-32(27)18-26-24-12-14-31-29(24)20(3)17-28(26)34-4;1-6-22-17(21)15-11-12-16(14-10-8-7-9-13(14)15)20-23-18(2,3)19(4,5)24-20;2*1-3-22-19(21)17-9-8-16(14-6-4-5-7-15(14)17)18-12-13(2)10-11-20-18;1-10-8-13(20-5)12(9-18)11-6-7-17(14(10)11)15(19)21-16(2,3)4;1-5-2-3-8-6(7)4-5/h13-14,16,18,20,22,30H,8-12,15,17,19,21H2,1-7H3;10-12,14,17,19,27,31H,5-9,13,15-16,18H2,1-4H3;11-12H,6-10H2,1-5H3;8-9,13,18,20H,3-7,10-12H2,1-2H3;8-12H,3-7H2,1-2H3;6-9H,1-5H3;2-4H,1H3.
What are the key properties of 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;ethyl 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;ethyl 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate has a molecular weight of 2437.81 g/mol, XLogP of 30.95, 23 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;ethyl 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 158845584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158845584 — identifiers, structure, computed properties (public domain)
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