tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C58H82BBrN6O6 — CID 160655429

About tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 160655429) has the molecular formula C58H82BBrN6O6 and a molecular weight of 1050.05 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 160655429
• Molecular Formula: C58H82BBrN6O6
• Molecular Weight: 1050.05 g/mol
• Exact Mass: 1048.56
• IUPAC Name: tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccc4c(c3)CCCC4(C)C)n2)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc(Br)n2)CC1.CC1(C)CCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
• InChI: InChI=1S/C26H35N3O2.C18H27BO2.C14H20BrN3O2/c1-25(2,3)31-24(30)29-16-14-28(15-17-29)23-10-6-9-22(27-23)20-11-12-21-19(18-20)8-7-13-26(21,4)5;1-16(2)11-7-8-13-12-14(9-10-15(13)16)19-20-17(3,4)18(5,6)21-19;1-14(2,3)20-13(19)18-9-7-17(8-10-18)12-6-4-5-11(15)16-12/h6,9-12,18H,7-8,13-17H2,1-5H3;9-10,12H,7-8,11H2,1-6H3;4-6H,7-10H2,1-3H3
• InChIKey: RKZCHARCSBGJJY-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 109.80 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.05
LogP ≤ 5	11.92
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 tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 160655429) is tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccc4c(c3)CCCC4(C)C)n2)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc(Br)n2)CC1.CC1(C)CCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.

What is the InChIKey of tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is RKZCHARCSBGJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2.C18H27BO2.C14H20BrN3O2/c1-25(2,3)31-24(30)29-16-14-28(15-17-29)23-10-6-9-22(27-23)20-11-12-21-19(18-20)8-7-13-26(21,4)5;1-16(2)11-7-8-13-12-14(9-10-15(13)16)19-20-17(3,4)18(5,6)21-19;1-14(2,3)20-13(19)18-9-7-17(8-10-18)12-6-4-5-11(15)16-12/h6,9-12,18H,7-8,13-17H2,1-5H3;9-10,12H,7-8,11H2,1-6H3;4-6H,7-10H2,1-3H3.

What are the key properties of tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1050.05 g/mol, XLogP of 11.92, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 160655429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).