methane;methyl 4-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid

C53H60BBrN6O8 — CID 159899020

About methane;methyl 4-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid

methane;methyl 4-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid (PubChem CID 159899020) has the molecular formula C53H60BBrN6O8 and a molecular weight of 999.81 g/mol. Its IUPAC name is methane;methyl 4-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid.

Molecular Properties

• Compound Name: methane;methyl 4-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid
• PubChem CID: 159899020
• Molecular Formula: C53H60BBrN6O8
• Molecular Weight: 999.81 g/mol
• Exact Mass: 998.37
• IUPAC Name: methane;methyl 4-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid
• SMILES: C.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3cccnc3)c2)cc1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(Br)c2)cc1.OB(O)c1cccnc1
• InChI: InChI=1S/C26H27N3O3.C21H23BrN2O3.C5H6BNO2.CH4/c1-32-25(30)21-12-10-20(11-13-21)19-29(26(31)28-15-3-2-4-16-28)24-9-5-7-22(17-24)23-8-6-14-27-18-23;1-27-20(25)17-10-8-16(9-11-17)15-24(19-7-5-6-18(22)14-19)21(26)23-12-3-2-4-13-23;8-6(9)5-2-1-3-7-4-5;/h5-14,17-18H,2-4,15-16,19H2,1H3;5-11,14H,2-4,12-13,15H2,1H3;1-4,8-9H;1H4
• InChIKey: NVSFECCURITKOX-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 165.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.81
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid?

The IUPAC name of methane;methyl 4-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid (CID 159899020) is methane;methyl 4-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid.

What is the SMILES notation for methane;methyl 4-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid?

The canonical SMILES for methane;methyl 4-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid is C.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3cccnc3)c2)cc1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(Br)c2)cc1.OB(O)c1cccnc1.

What is the InChIKey of methane;methyl 4-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid?

The InChIKey is NVSFECCURITKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3.C21H23BrN2O3.C5H6BNO2.CH4/c1-32-25(30)21-12-10-20(11-13-21)19-29(26(31)28-15-3-2-4-16-28)24-9-5-7-22(17-24)23-8-6-14-27-18-23;1-27-20(25)17-10-8-16(9-11-17)15-24(19-7-5-6-18(22)14-19)21(26)23-12-3-2-4-13-23;8-6(9)5-2-1-3-7-4-5;/h5-14,17-18H,2-4,15-16,19H2,1H3;5-11,14H,2-4,12-13,15H2,1H3;1-4,8-9H;1H4.

What are the key properties of methane;methyl 4-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid?

methane;methyl 4-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid has a molecular weight of 999.81 g/mol, XLogP of 9.39, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 4-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid is sourced from PubChem (CID 159899020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).