ethyl 4-(7-chloroquinolin-4-yl)piperazine-1-carboxylate

C16H18ClN3O2 — CID 7783431

IUPACethyl 4-(7-chloroquinolin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C16H18ClN3O2/c1-2-22-16(21)20-9-7-19(8-10-20)15-5-6-18-14-11-12(17)3-4-13(14)15/h3-6,11H,2,7-10H2,1H3
InChIKeyXWQZXIDRINXHEZ-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.17
Rot. Bonds2

About ethyl 4-(7-chloroquinolin-4-yl)piperazine-1-carboxylate

ethyl 4-(7-chloroquinolin-4-yl)piperazine-1-carboxylate (PubChem CID 7783431) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is ethyl 4-(7-chloroquinolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(7-chloroquinolin-4-yl)piperazine-1-carboxylate
PubChem CID7783431
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Nameethyl 4-(7-chloroquinolin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C16H18ClN3O2/c1-2-22-16(21)20-9-7-19(8-10-20)15-5-6-18-14-11-12(17)3-4-13(14)15/h3-6,11H,2,7-10H2,1H3
InChIKeyXWQZXIDRINXHEZ-UHFFFAOYSA-N
XLogP3.17
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-chloroquinolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(7-chloroquinolin-4-yl)piperazine-1-carboxylate (CID 7783431) is ethyl 4-(7-chloroquinolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(7-chloroquinolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(7-chloroquinolin-4-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of ethyl 4-(7-chloroquinolin-4-yl)piperazine-1-carboxylate?
The InChIKey is XWQZXIDRINXHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-2-22-16(21)20-9-7-19(8-10-20)15-5-6-18-14-11-12(17)3-4-13(14)15/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 4-(7-chloroquinolin-4-yl)piperazine-1-carboxylate?
ethyl 4-(7-chloroquinolin-4-yl)piperazine-1-carboxylate has a molecular weight of 319.79 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-chloroquinolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 7783431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).