2-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]ethanol;2-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]ethanol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane

C60H90BBrN6O4 — CID 158478016

About 2-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]ethanol;2-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]ethanol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane

2-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]ethanol;2-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]ethanol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane (PubChem CID 158478016) has the molecular formula C60H90BBrN6O4 and a molecular weight of 1050.13 g/mol. Its IUPAC name is 2-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]ethanol;2-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]ethanol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]ethanol;2-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]ethanol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158478016
• Molecular Formula: C60H90BBrN6O4
• Molecular Weight: 1050.13 g/mol
• Exact Mass: 1048.63
• IUPAC Name: 2-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]ethanol;2-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]ethanol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCCC(NCCO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.OCCNC1CCCN(c2cccc(Br)n2)CC1
• InChI: InChI=1S/C27H39N3O.C20H31BO2.C13H20BrN3O/c1-26(2)13-14-27(3,4)23-19-20(10-11-22(23)26)24-8-5-9-25(29-24)30-16-6-7-21(12-17-30)28-15-18-31;1-17(2)11-12-18(3,4)16-13-14(9-10-15(16)17)21-22-19(5,6)20(7,8)23-21;14-12-4-1-5-13(16-12)17-8-2-3-11(6-9-17)15-7-10-18/h5,8-11,19,21,28,31H,6-7,12-18H2,1-4H3;9-10,13H,11-12H2,1-8H3;1,4-5,11,15,18H,2-3,6-10H2
• InChIKey: HHEFRQRRNABYSM-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 115.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.13
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	4
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 2-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]ethanol;2-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]ethanol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]ethanol;2-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]ethanol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane (CID 158478016) is 2-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]ethanol;2-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]ethanol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]ethanol;2-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]ethanol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]ethanol;2-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]ethanol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCCC(NCCO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.OCCNC1CCCN(c2cccc(Br)n2)CC1.

What is the InChIKey of 2-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]ethanol;2-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]ethanol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane?

The InChIKey is HHEFRQRRNABYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O.C20H31BO2.C13H20BrN3O/c1-26(2)13-14-27(3,4)23-19-20(10-11-22(23)26)24-8-5-9-25(29-24)30-16-6-7-21(12-17-30)28-15-18-31;1-17(2)11-12-18(3,4)16-13-14(9-10-15(16)17)21-22-19(5,6)20(7,8)23-21;14-12-4-1-5-13(16-12)17-8-2-3-11(6-9-17)15-7-10-18/h5,8-11,19,21,28,31H,6-7,12-18H2,1-4H3;9-10,13H,11-12H2,1-8H3;1,4-5,11,15,18H,2-3,6-10H2.

What are the key properties of 2-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]ethanol;2-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]ethanol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane?

2-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]ethanol;2-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]ethanol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1050.13 g/mol, XLogP of 11.16, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]ethanol;2-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]ethanol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158478016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).