[3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone

C13H17BrN2O2 — CID 80660116

IUPAC[3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1CCCC(CBr)C1
InChIInChI=1S/C13H17BrN2O2/c1-18-12-11(5-2-6-15-12)13(17)16-7-3-4-10(8-14)9-16/h2,5-6,10H,3-4,7-9H2,1H3
InChIKeyWVKQTHUODPIYNL-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.34
Rot. Bonds3

About [3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone

[3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone (PubChem CID 80660116) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
PubChem CID80660116
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1CCCC(CBr)C1
InChIInChI=1S/C13H17BrN2O2/c1-18-12-11(5-2-6-15-12)13(17)16-7-3-4-10(8-14)9-16/h2,5-6,10H,3-4,7-9H2,1H3
InChIKeyWVKQTHUODPIYNL-UHFFFAOYSA-N
XLogP2.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

(2-methoxy-3-pyridinyl)-[(3R)-3-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124982563
(2-methoxy-3-pyridinyl)-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 125000469
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 114801254
(2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103752797
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384
[3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830750
(2-methoxy-3-pyridinyl)-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 124942438
(2-methoxy-3-pyridinyl)-(3-pyrimidin-4-ylpiperidin-1-yl)methanone
CID 110114882
[3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone
CID 107526191
(2-methoxy-3-pyridinyl)-[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 124967355
1-[(3S)-1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]imidazolidin-2-one
CID 95591065
(2-ethoxy-3-pyridinyl)-[3-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 127246482

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone (CID 80660116) is [3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone is COc1ncccc1C(=O)N1CCCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone?
The InChIKey is WVKQTHUODPIYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-18-12-11(5-2-6-15-12)13(17)16-7-3-4-10(8-14)9-16/h2,5-6,10H,3-4,7-9H2,1H3.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone?
[3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone has a molecular weight of 313.19 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 80660116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).