[4-[[(7-carbamoylquinolin-3-yl)amino]methyl]phenyl]boronic acid

C17H16BN3O3 — CID 171840046

IUPAC[4-[[(7-carbamoylquinolin-3-yl)amino]methyl]phenyl]boronic acid
SMILESNC(=O)c1ccc2cc(NCc3ccc(B(O)O)cc3)cnc2c1
InChIInChI=1S/C17H16BN3O3/c19-17(22)13-4-3-12-7-15(10-21-16(12)8-13)20-9-11-1-5-14(6-2-11)18(23)24/h1-8,10,20,23-24H,9H2,(H2,19,22)
InChIKeyOZPPEYQPAYGPOX-UHFFFAOYSA-N
MW321.15 g/mol
LogP0.63
Rot. Bonds5

About [4-[[(7-carbamoylquinolin-3-yl)amino]methyl]phenyl]boronic acid

[4-[[(7-carbamoylquinolin-3-yl)amino]methyl]phenyl]boronic acid (PubChem CID 171840046) has the molecular formula C17H16BN3O3 and a molecular weight of 321.15 g/mol. Its IUPAC name is [4-[[(7-carbamoylquinolin-3-yl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(7-carbamoylquinolin-3-yl)amino]methyl]phenyl]boronic acid
PubChem CID171840046
Molecular FormulaC17H16BN3O3
Molecular Weight321.15 g/mol
Exact Mass321.13
IUPAC Name[4-[[(7-carbamoylquinolin-3-yl)amino]methyl]phenyl]boronic acid
SMILESNC(=O)c1ccc2cc(NCc3ccc(B(O)O)cc3)cnc2c1
InChIInChI=1S/C17H16BN3O3/c19-17(22)13-4-3-12-7-15(10-21-16(12)8-13)20-9-11-1-5-14(6-2-11)18(23)24/h1-8,10,20,23-24H,9H2,(H2,19,22)
InChIKeyOZPPEYQPAYGPOX-UHFFFAOYSA-N
XLogP0.63
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(7-carbamoylquinolin-3-yl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[(7-carbamoylquinolin-3-yl)amino]methyl]phenyl]boronic acid (CID 171840046) is [4-[[(7-carbamoylquinolin-3-yl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[(7-carbamoylquinolin-3-yl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[(7-carbamoylquinolin-3-yl)amino]methyl]phenyl]boronic acid is NC(=O)c1ccc2cc(NCc3ccc(B(O)O)cc3)cnc2c1.
What is the InChIKey of [4-[[(7-carbamoylquinolin-3-yl)amino]methyl]phenyl]boronic acid?
The InChIKey is OZPPEYQPAYGPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BN3O3/c19-17(22)13-4-3-12-7-15(10-21-16(12)8-13)20-9-11-1-5-14(6-2-11)18(23)24/h1-8,10,20,23-24H,9H2,(H2,19,22).
What are the key properties of [4-[[(7-carbamoylquinolin-3-yl)amino]methyl]phenyl]boronic acid?
[4-[[(7-carbamoylquinolin-3-yl)amino]methyl]phenyl]boronic acid has a molecular weight of 321.15 g/mol, XLogP of 0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(7-carbamoylquinolin-3-yl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 171840046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).