ethyl 1-[6-(2-fluoro-4-pyridinyl)quinolin-2-yl]piperidine-4-carboxylate

C22H22FN3O2 — CID 156558581

IUPACethyl 1-[6-(2-fluoro-4-pyridinyl)quinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc3cc(-c4ccnc(F)c4)ccc3n2)CC1
InChIInChI=1S/C22H22FN3O2/c1-2-28-22(27)15-8-11-26(12-9-15)21-6-4-18-13-16(3-5-19(18)25-21)17-7-10-24-20(23)14-17/h3-7,10,13-15H,2,8-9,11-12H2,1H3
InChIKeyMMSWEPPDBHEPAB-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.22
Rot. Bonds4

About ethyl 1-[6-(2-fluoro-4-pyridinyl)quinolin-2-yl]piperidine-4-carboxylate

ethyl 1-[6-(2-fluoro-4-pyridinyl)quinolin-2-yl]piperidine-4-carboxylate (PubChem CID 156558581) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is ethyl 1-[6-(2-fluoro-4-pyridinyl)quinolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(2-fluoro-4-pyridinyl)quinolin-2-yl]piperidine-4-carboxylate
PubChem CID156558581
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Nameethyl 1-[6-(2-fluoro-4-pyridinyl)quinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc3cc(-c4ccnc(F)c4)ccc3n2)CC1
InChIInChI=1S/C22H22FN3O2/c1-2-28-22(27)15-8-11-26(12-9-15)21-6-4-18-13-16(3-5-19(18)25-21)17-7-10-24-20(23)14-17/h3-7,10,13-15H,2,8-9,11-12H2,1H3
InChIKeyMMSWEPPDBHEPAB-UHFFFAOYSA-N
XLogP4.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(2-fluoro-4-pyridinyl)quinolin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(2-fluoro-4-pyridinyl)quinolin-2-yl]piperidine-4-carboxylate (CID 156558581) is ethyl 1-[6-(2-fluoro-4-pyridinyl)quinolin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(2-fluoro-4-pyridinyl)quinolin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(2-fluoro-4-pyridinyl)quinolin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc3cc(-c4ccnc(F)c4)ccc3n2)CC1.
What is the InChIKey of ethyl 1-[6-(2-fluoro-4-pyridinyl)quinolin-2-yl]piperidine-4-carboxylate?
The InChIKey is MMSWEPPDBHEPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-2-28-22(27)15-8-11-26(12-9-15)21-6-4-18-13-16(3-5-19(18)25-21)17-7-10-24-20(23)14-17/h3-7,10,13-15H,2,8-9,11-12H2,1H3.
What are the key properties of ethyl 1-[6-(2-fluoro-4-pyridinyl)quinolin-2-yl]piperidine-4-carboxylate?
ethyl 1-[6-(2-fluoro-4-pyridinyl)quinolin-2-yl]piperidine-4-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(2-fluoro-4-pyridinyl)quinolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 156558581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).