methyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate

C15H21BrN2O4 — CID 86979311

IUPACmethyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C15H21BrN2O4/c1-22-15(21)6-4-2-3-5-9-17-13(19)11-18-10-12(16)7-8-14(18)20/h7-8,10H,2-6,9,11H2,1H3,(H,17,19)
InChIKeyCDSMYQOKNAXZDE-UHFFFAOYSA-N
MW373.25 g/mol
LogP1.85
Rot. Bonds9

About methyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate

methyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate (PubChem CID 86979311) has the molecular formula C15H21BrN2O4 and a molecular weight of 373.25 g/mol. Its IUPAC name is methyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate
PubChem CID86979311
Molecular FormulaC15H21BrN2O4
Molecular Weight373.25 g/mol
Exact Mass372.07
IUPAC Namemethyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C15H21BrN2O4/c1-22-15(21)6-4-2-3-5-9-17-13(19)11-18-10-12(16)7-8-14(18)20/h7-8,10H,2-6,9,11H2,1H3,(H,17,19)
InChIKeyCDSMYQOKNAXZDE-UHFFFAOYSA-N
XLogP1.85
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate?
The IUPAC name of methyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate (CID 86979311) is methyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate is COC(=O)CCCCCCNC(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of methyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate?
The InChIKey is CDSMYQOKNAXZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4/c1-22-15(21)6-4-2-3-5-9-17-13(19)11-18-10-12(16)7-8-14(18)20/h7-8,10H,2-6,9,11H2,1H3,(H,17,19).
What are the key properties of methyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate?
methyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate has a molecular weight of 373.25 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate is sourced from PubChem (CID 86979311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).