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

C52H56BBrN6O8 — CID 160799739

IUPACmethyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3cccnc3)cc2)cc1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(Br)cc2)cc1.OB(O)c1cccnc1
InChIInChI=1S/C26H27N3O3.C21H23BrN2O3.C5H6BNO2/c1-32-25(30)22-9-7-20(8-10-22)19-29(26(31)28-16-3-2-4-17-28)24-13-11-21(12-14-24)23-6-5-15-27-18-23;1-27-20(25)17-7-5-16(6-8-17)15-24(19-11-9-18(22)10-12-19)21(26)23-13-3-2-4-14-23;8-6(9)5-2-1-3-7-4-5/h5-15,18H,2-4,16-17,19H2,1H3;5-12H,2-4,13-15H2,1H3;1-4,8-9H
InChIKeySCXKQVZNFUENNZ-UHFFFAOYSA-N
MW983.77 g/mol
LogP8.76
Rot. Bonds10

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

methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid (PubChem CID 160799739) has the molecular formula C52H56BBrN6O8 and a molecular weight of 983.77 g/mol. Its IUPAC name is methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid.

Molecular Properties

Compound Namemethyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid
PubChem CID160799739
Molecular FormulaC52H56BBrN6O8
Molecular Weight983.77 g/mol
Exact Mass982.34
IUPAC Namemethyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3cccnc3)cc2)cc1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(Br)cc2)cc1.OB(O)c1cccnc1
InChIInChI=1S/C26H27N3O3.C21H23BrN2O3.C5H6BNO2/c1-32-25(30)22-9-7-20(8-10-22)19-29(26(31)28-16-3-2-4-17-28)24-13-11-21(12-14-24)23-6-5-15-27-18-23;1-27-20(25)17-7-5-16(6-8-17)15-24(19-11-9-18(22)10-12-19)21(26)23-13-3-2-4-14-23;8-6(9)5-2-1-3-7-4-5/h5-15,18H,2-4,16-17,19H2,1H3;5-12H,2-4,13-15H2,1H3;1-4,8-9H
InChIKeySCXKQVZNFUENNZ-UHFFFAOYSA-N
XLogP8.76
TPSA165.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.77
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid?
The IUPAC name of methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid (CID 160799739) is methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid.
What is the SMILES notation for methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid?
The canonical SMILES for methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid is COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3cccnc3)cc2)cc1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(Br)cc2)cc1.OB(O)c1cccnc1.
What is the InChIKey of methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid?
The InChIKey is SCXKQVZNFUENNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3.C21H23BrN2O3.C5H6BNO2/c1-32-25(30)22-9-7-20(8-10-22)19-29(26(31)28-16-3-2-4-17-28)24-13-11-21(12-14-24)23-6-5-15-27-18-23;1-27-20(25)17-7-5-16(6-8-17)15-24(19-11-9-18(22)10-12-19)21(26)23-13-3-2-4-14-23;8-6(9)5-2-1-3-7-4-5/h5-15,18H,2-4,16-17,19H2,1H3;5-12H,2-4,13-15H2,1H3;1-4,8-9H.
What are the key properties of methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid?
methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid has a molecular weight of 983.77 g/mol, XLogP of 8.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid is sourced from PubChem (CID 160799739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).