6-bromo-2-propan-2-yl-3,4-dihydro-1H-isoquinoline;6-bromo-1,2,3,4-tetrahydroisoquinoline;ethyl 1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylic acid;5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-2H-triazole-4-carboxylic acid;2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetic acid

C116H153B3Br2F3N15O16 — CID 157498375

About 6-bromo-2-propan-2-yl-3,4-dihydro-1H-isoquinoline;6-bromo-1,2,3,4-tetrahydroisoquinoline;ethyl 1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylic acid;5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-2H-triazole-4-carboxylic acid;2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetic acid

6-bromo-2-propan-2-yl-3,4-dihydro-1H-isoquinoline;6-bromo-1,2,3,4-tetrahydroisoquinoline;ethyl 1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylic acid;5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-2H-triazole-4-carboxylic acid;2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetic acid (PubChem CID 157498375) has the molecular formula C116H153B3Br2F3N15O16 and a molecular weight of 2262.83 g/mol. Its IUPAC name is 6-bromo-2-propan-2-yl-3,4-dihydro-1H-isoquinoline;6-bromo-1,2,3,4-tetrahydroisoquinoline;ethyl 1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylic acid;5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-2H-triazole-4-carboxylic acid;2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-bromo-2-propan-2-yl-3,4-dihydro-1H-isoquinoline;6-bromo-1,2,3,4-tetrahydroisoquinoline;ethyl 1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylic acid;5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-2H-triazole-4-carboxylic acid;2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetic acid
• PubChem CID: 157498375
• Molecular Formula: C116H153B3Br2F3N15O16
• Molecular Weight: 2262.83 g/mol
• Exact Mass: 2260.02
• IUPAC Name: 6-bromo-2-propan-2-yl-3,4-dihydro-1H-isoquinoline;6-bromo-1,2,3,4-tetrahydroisoquinoline;ethyl 1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylic acid;5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-2H-triazole-4-carboxylic acid;2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetic acid
• SMILES: Brc1ccc2c(c1)CCNC2.CC(C)N1CCc2cc(-c3n[nH]nc3C(=O)O)ccc2C1.CC(C)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1.CC(C)N1CCc2cc(Br)ccc2C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1ccc2c(c1)CCN(C(C)C)C2.COc1ccc(Cn2nnc(C(=O)O)c2-c2ccc3c(c2)CCN(C(C)C)C3)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H30N4O3.C23H26N4O3.C18H28BNO2.C15H18N4O2.C12H24B2O4.C12H16BrN.C9H10BrN.C2HF3O2/c1-5-32-25(30)23-24(29(27-26-23)15-18-6-10-22(31-4)11-7-18)20-8-9-21-16-28(17(2)3)13-12-19(21)14-20;1-15(2)26-11-10-17-12-18(6-7-19(17)14-26)22-21(23(28)29)24-25-27(22)13-16-4-8-20(30-3)9-5-16;1-13(2)20-10-9-14-11-16(8-7-15(14)12-20)19-21-17(3,4)18(5,6)22-19;1-9(2)19-6-5-10-7-11(3-4-12(10)8-19)13-14(15(20)21)17-18-16-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-9(2)14-6-5-10-7-12(13)4-3-11(10)8-14;10-9-2-1-8-6-11-4-3-7(8)5-9;3-2(4,5)1(6)7/h6-11,14,17H,5,12-13,15-16H2,1-4H3;4-9,12,15H,10-11,13-14H2,1-3H3,(H,28,29);7-8,11,13H,9-10,12H2,1-6H3;3-4,7,9H,5-6,8H2,1-2H3,(H,20,21)(H,16,17,18);1-8H3;3-4,7,9H,5-6,8H2,1-2H3;1-2,5,11H,3-4,6H2;(H,6,7)
• InChIKey: MEVZKGIBRSYMCU-UHFFFAOYSA-N
• XLogP: 20.29
• TPSA: 343.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2262.83
LogP ≤ 5	20.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-propan-2-yl-3,4-dihydro-1H-isoquinoline;6-bromo-1,2,3,4-tetrahydroisoquinoline;ethyl 1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylic acid;5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-2H-triazole-4-carboxylic acid;2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-bromo-2-propan-2-yl-3,4-dihydro-1H-isoquinoline;6-bromo-1,2,3,4-tetrahydroisoquinoline;ethyl 1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylic acid;5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-2H-triazole-4-carboxylic acid;2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetic acid (CID 157498375) is 6-bromo-2-propan-2-yl-3,4-dihydro-1H-isoquinoline;6-bromo-1,2,3,4-tetrahydroisoquinoline;ethyl 1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylic acid;5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-2H-triazole-4-carboxylic acid;2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-bromo-2-propan-2-yl-3,4-dihydro-1H-isoquinoline;6-bromo-1,2,3,4-tetrahydroisoquinoline;ethyl 1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylic acid;5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-2H-triazole-4-carboxylic acid;2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-bromo-2-propan-2-yl-3,4-dihydro-1H-isoquinoline;6-bromo-1,2,3,4-tetrahydroisoquinoline;ethyl 1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylic acid;5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-2H-triazole-4-carboxylic acid;2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetic acid is Brc1ccc2c(c1)CCNC2.CC(C)N1CCc2cc(-c3n[nH]nc3C(=O)O)ccc2C1.CC(C)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1.CC(C)N1CCc2cc(Br)ccc2C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1ccc2c(c1)CCN(C(C)C)C2.COc1ccc(Cn2nnc(C(=O)O)c2-c2ccc3c(c2)CCN(C(C)C)C3)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-bromo-2-propan-2-yl-3,4-dihydro-1H-isoquinoline;6-bromo-1,2,3,4-tetrahydroisoquinoline;ethyl 1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylic acid;5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-2H-triazole-4-carboxylic acid;2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetic acid?

The InChIKey is MEVZKGIBRSYMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3.C23H26N4O3.C18H28BNO2.C15H18N4O2.C12H24B2O4.C12H16BrN.C9H10BrN.C2HF3O2/c1-5-32-25(30)23-24(29(27-26-23)15-18-6-10-22(31-4)11-7-18)20-8-9-21-16-28(17(2)3)13-12-19(21)14-20;1-15(2)26-11-10-17-12-18(6-7-19(17)14-26)22-21(23(28)29)24-25-27(22)13-16-4-8-20(30-3)9-5-16;1-13(2)20-10-9-14-11-16(8-7-15(14)12-20)19-21-17(3,4)18(5,6)22-19;1-9(2)19-6-5-10-7-11(3-4-12(10)8-19)13-14(15(20)21)17-18-16-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-9(2)14-6-5-10-7-12(13)4-3-11(10)8-14;10-9-2-1-8-6-11-4-3-7(8)5-9;3-2(4,5)1(6)7/h6-11,14,17H,5,12-13,15-16H2,1-4H3;4-9,12,15H,10-11,13-14H2,1-3H3,(H,28,29);7-8,11,13H,9-10,12H2,1-6H3;3-4,7,9H,5-6,8H2,1-2H3,(H,20,21)(H,16,17,18);1-8H3;3-4,7,9H,5-6,8H2,1-2H3;1-2,5,11H,3-4,6H2;(H,6,7).

What are the key properties of 6-bromo-2-propan-2-yl-3,4-dihydro-1H-isoquinoline;6-bromo-1,2,3,4-tetrahydroisoquinoline;ethyl 1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylic acid;5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-2H-triazole-4-carboxylic acid;2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetic acid?

6-bromo-2-propan-2-yl-3,4-dihydro-1H-isoquinoline;6-bromo-1,2,3,4-tetrahydroisoquinoline;ethyl 1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylic acid;5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-2H-triazole-4-carboxylic acid;2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetic acid has a molecular weight of 2262.83 g/mol, XLogP of 20.29, 20 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-propan-2-yl-3,4-dihydro-1H-isoquinoline;6-bromo-1,2,3,4-tetrahydroisoquinoline;ethyl 1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)triazole-4-carboxylic acid;5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-2H-triazole-4-carboxylic acid;2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157498375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).