ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate

C17H20ClN3O3 — CID 716585

IUPACethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1
InChIInChI=1S/C17H20ClN3O3/c1-2-24-17(23)21-8-6-20(7-9-21)11-12-10-14(18)13-4-3-5-19-15(13)16(12)22/h3-5,10,22H,2,6-9,11H2,1H3
InChIKeyYPJNKFOJKONRND-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.87
Rot. Bonds3

About ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate (PubChem CID 716585) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate
PubChem CID716585
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Nameethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1
InChIInChI=1S/C17H20ClN3O3/c1-2-24-17(23)21-8-6-20(7-9-21)11-12-10-14(18)13-4-3-5-19-15(13)16(12)22/h3-5,10,22H,2,6-9,11H2,1H3
InChIKeyYPJNKFOJKONRND-UHFFFAOYSA-N
XLogP2.87
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate (CID 716585) is ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1.
What is the InChIKey of ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate?
The InChIKey is YPJNKFOJKONRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-2-24-17(23)21-8-6-20(7-9-21)11-12-10-14(18)13-4-3-5-19-15(13)16(12)22/h3-5,10,22H,2,6-9,11H2,1H3.
What are the key properties of ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate has a molecular weight of 349.82 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 716585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).