ethyl 4-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]piperazine-1-carboxylate

C17H20ClN3O3 — CID 72888413

IUPACethyl 4-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(=O)c3cccc(Cl)c3[nH]2)CC1
InChIInChI=1S/C17H20ClN3O3/c1-2-24-17(23)21-8-6-20(7-9-21)11-12-10-15(22)13-4-3-5-14(18)16(13)19-12/h3-5,10H,2,6-9,11H2,1H3,(H,19,22)
InChIKeyAQCQWMOBYLAVBV-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.46
Rot. Bonds3

About ethyl 4-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 72888413) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is ethyl 4-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]piperazine-1-carboxylate
PubChem CID72888413
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Nameethyl 4-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(=O)c3cccc(Cl)c3[nH]2)CC1
InChIInChI=1S/C17H20ClN3O3/c1-2-24-17(23)21-8-6-20(7-9-21)11-12-10-15(22)13-4-3-5-14(18)16(13)19-12/h3-5,10H,2,6-9,11H2,1H3,(H,19,22)
InChIKeyAQCQWMOBYLAVBV-UHFFFAOYSA-N
XLogP2.46
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]piperazine-1-carboxylate (CID 72888413) is ethyl 4-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(=O)c3cccc(Cl)c3[nH]2)CC1.
What is the InChIKey of ethyl 4-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is AQCQWMOBYLAVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-2-24-17(23)21-8-6-20(7-9-21)11-12-10-15(22)13-4-3-5-14(18)16(13)19-12/h3-5,10H,2,6-9,11H2,1H3,(H,19,22).
What are the key properties of ethyl 4-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 349.82 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 72888413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).