methyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate

C14H19BrN2O3 — CID 661158

IUPACmethyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CCN2CCCCC2)c1
InChIInChI=1S/C14H19BrN2O3/c1-20-14(19)11-9-12(15)13(18)17(10-11)8-7-16-5-3-2-4-6-16/h9-10H,2-8H2,1H3
InChIKeyBYMBCQALTQDCNV-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.88
Rot. Bonds4

About methyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate

methyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate (PubChem CID 661158) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate
PubChem CID661158
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Namemethyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CCN2CCCCC2)c1
InChIInChI=1S/C14H19BrN2O3/c1-20-14(19)11-9-12(15)13(18)17(10-11)8-7-16-5-3-2-4-6-16/h9-10H,2-8H2,1H3
InChIKeyBYMBCQALTQDCNV-UHFFFAOYSA-N
XLogP1.88
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate (CID 661158) is methyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate is COC(=O)c1cc(Br)c(=O)n(CCN2CCCCC2)c1.
What is the InChIKey of methyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate?
The InChIKey is BYMBCQALTQDCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-20-14(19)11-9-12(15)13(18)17(10-11)8-7-16-5-3-2-4-6-16/h9-10H,2-8H2,1H3.
What are the key properties of methyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate?
methyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate has a molecular weight of 343.22 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylate is sourced from PubChem (CID 661158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).