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

C62H94BBrN6O4 — CID 160850581

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

3-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]propan-1-ol;3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]propan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane (PubChem CID 160850581) has the molecular formula C62H94BBrN6O4 and a molecular weight of 1078.19 g/mol. Its IUPAC name is 3-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]propan-1-ol;3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]propan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]propan-1-ol;3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]propan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 160850581
• Molecular Formula: C62H94BBrN6O4
• Molecular Weight: 1078.19 g/mol
• Exact Mass: 1076.66
• IUPAC Name: 3-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]propan-1-ol;3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]propan-1-ol;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(NCCCO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.OCCCNC1CCCN(c2cccc(Br)n2)CC1
• InChI: InChI=1S/C28H41N3O.C20H31BO2.C14H22BrN3O/c1-27(2)14-15-28(3,4)24-20-21(11-12-23(24)27)25-9-5-10-26(30-25)31-17-6-8-22(13-18-31)29-16-7-19-32;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;15-13-5-1-6-14(17-13)18-9-2-4-12(7-10-18)16-8-3-11-19/h5,9-12,20,22,29,32H,6-8,13-19H2,1-4H3;9-10,13H,11-12H2,1-8H3;1,5-6,12,16,19H,2-4,7-11H2
• InChIKey: SJEZMKINKLFASK-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 115.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.19
LogP ≤ 5	11.94
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]propan-1-ol;3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]propan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane (CID 160850581) is 3-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]propan-1-ol;3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]propan-1-ol;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 3-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]propan-1-ol;3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]propan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]propan-1-ol;3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]propan-1-ol;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(NCCCO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.OCCCNC1CCCN(c2cccc(Br)n2)CC1.

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

The InChIKey is SJEZMKINKLFASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O.C20H31BO2.C14H22BrN3O/c1-27(2)14-15-28(3,4)24-20-21(11-12-23(24)27)25-9-5-10-26(30-25)31-17-6-8-22(13-18-31)29-16-7-19-32;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;15-13-5-1-6-14(17-13)18-9-2-4-12(7-10-18)16-8-3-11-19/h5,9-12,20,22,29,32H,6-8,13-19H2,1-4H3;9-10,13H,11-12H2,1-8H3;1,5-6,12,16,19H,2-4,7-11H2.

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

3-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]propan-1-ol;3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]propan-1-ol;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 1078.19 g/mol, XLogP of 11.94, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]propan-1-ol;3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepan-4-yl]amino]propan-1-ol;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 160850581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).