ethyl 1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-4-carboxylate

C18H22N2O3 — CID 652581

IUPACethyl 1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIInChI=1S/C18H22N2O3/c1-2-23-18(22)13-7-10-20(11-8-13)12-14-5-6-16(21)17-15(14)4-3-9-19-17/h3-6,9,13,21H,2,7-8,10-12H2,1H3
InChIKeyMMRJQIQJHVBVQY-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.72
Rot. Bonds4

About ethyl 1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-4-carboxylate (PubChem CID 652581) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl 1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-4-carboxylate
PubChem CID652581
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethyl 1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIInChI=1S/C18H22N2O3/c1-2-23-18(22)13-7-10-20(11-8-13)12-14-5-6-16(21)17-15(14)4-3-9-19-17/h3-6,9,13,21H,2,7-8,10-12H2,1H3
InChIKeyMMRJQIQJHVBVQY-UHFFFAOYSA-N
XLogP2.72
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-4-carboxylate (CID 652581) is ethyl 1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccc(O)c3ncccc23)CC1.
What is the InChIKey of ethyl 1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-4-carboxylate?
The InChIKey is MMRJQIQJHVBVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-23-18(22)13-7-10-20(11-8-13)12-14-5-6-16(21)17-15(14)4-3-9-19-17/h3-6,9,13,21H,2,7-8,10-12H2,1H3.
What are the key properties of ethyl 1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-4-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 652581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).