ethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate

C18H22N2O3 — CID 126757467

IUPACethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cc3ccc(O)cc3cn2)CC1
InChIInChI=1S/C18H22N2O3/c1-2-23-18(22)13-5-7-20(8-6-13)12-16-9-14-3-4-17(21)10-15(14)11-19-16/h3-4,9-11,13,21H,2,5-8,12H2,1H3
InChIKeyGNJQYMLJIDZCJE-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.72
Rot. Bonds4

About ethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate (PubChem CID 126757467) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate
PubChem CID126757467
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Nameethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cc3ccc(O)cc3cn2)CC1
InChIInChI=1S/C18H22N2O3/c1-2-23-18(22)13-5-7-20(8-6-13)12-16-9-14-3-4-17(21)10-15(14)11-19-16/h3-4,9-11,13,21H,2,5-8,12H2,1H3
InChIKeyGNJQYMLJIDZCJE-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 ≤ 500314.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(6-hydroxynaphthalene-2-carbonyl)piperidine-4-carboxylate
CID 134222495
ethyl 1-[(4-chloro-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 79255884
ethyl 1-[[4-(ethylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate
CID 79245074
ethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate
CID 21202811
ethyl 1-[(6-methoxy-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 63984544
[6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]naphthalen-2-yl]oxidanium
CID 140661185
ethyl 1-[(6-amino-3-chloro-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 62892331
ethyl 1-(2-chloro-5-hydroxybenzoyl)piperidine-4-carboxylate
CID 106501349
ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 4223675
ethyl 1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidine-4-carboxylate
CID 53171810
ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate
CID 58438895
ethyl 1-[1-[(4-ethylphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 1080789

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate (CID 126757467) is ethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2cc3ccc(O)cc3cn2)CC1.
What is the InChIKey of ethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate?
The InChIKey is GNJQYMLJIDZCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-23-18(22)13-5-7-20(8-6-13)12-16-9-14-3-4-17(21)10-15(14)11-19-16/h3-4,9-11,13,21H,2,5-8,12H2,1H3.
What are the key properties of ethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate has a molecular weight of 314.38 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-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 126757467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).