(8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C42H58BBrN6O4 — CID 158874102

About (8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

(8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158874102) has the molecular formula C42H58BBrN6O4 and a molecular weight of 801.68 g/mol. Its IUPAC name is (8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: (8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158874102
• Molecular Formula: C42H58BBrN6O4
• Molecular Weight: 801.68 g/mol
• Exact Mass: 800.38
• IUPAC Name: (8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.C[C@@H]1CCCc2ccc(-c3ccnn3C3CCCCO3)nc21.C[C@@H]1CCCc2ccc(Br)nc21
• InChI: InChI=1S/C18H23N3O.C14H23BN2O3.C10H12BrN/c1-13-5-4-6-14-8-9-15(20-18(13)14)16-10-11-19-21(16)17-7-2-3-12-22-17;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;1-7-3-2-4-8-5-6-9(11)12-10(7)8/h8-11,13,17H,2-7,12H2,1H3;8-9,12H,5-7,10H2,1-4H3;5-7H,2-4H2,1H3/t13-,17?;;7-/m1.1/s1
• InChIKey: JCFHZYIHXRPAHF-MFDJXFNQSA-N
• XLogP: 9.25
• TPSA: 98.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.68
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of (8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158874102) is (8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for (8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for (8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.C[C@@H]1CCCc2ccc(-c3ccnn3C3CCCCO3)nc21.C[C@@H]1CCCc2ccc(Br)nc21.

What is the InChIKey of (8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is JCFHZYIHXRPAHF-MFDJXFNQSA-N. The full InChI is InChI=1S/C18H23N3O.C14H23BN2O3.C10H12BrN/c1-13-5-4-6-14-8-9-15(20-18(13)14)16-10-11-19-21(16)17-7-2-3-12-22-17;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;1-7-3-2-4-8-5-6-9(11)12-10(7)8/h8-11,13,17H,2-7,12H2,1H3;8-9,12H,5-7,10H2,1-4H3;5-7H,2-4H2,1H3/t13-,17?;;7-/m1.1/s1.

What are the key properties of (8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

(8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 801.68 g/mol, XLogP of 9.25, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158874102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).