ethyl 6-chloro-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate

C17H20ClN3O2 — CID 725467

IUPACethyl 6-chloro-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1N1CCN(C)CC1
InChIInChI=1S/C17H20ClN3O2/c1-3-23-17(22)14-11-19-15-5-4-12(18)10-13(15)16(14)21-8-6-20(2)7-9-21/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyFWSNZBITEXDMTP-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.82
Rot. Bonds3

About ethyl 6-chloro-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate

ethyl 6-chloro-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate (PubChem CID 725467) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is ethyl 6-chloro-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate
PubChem CID725467
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Nameethyl 6-chloro-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1N1CCN(C)CC1
InChIInChI=1S/C17H20ClN3O2/c1-3-23-17(22)14-11-19-15-5-4-12(18)10-13(15)16(14)21-8-6-20(2)7-9-21/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyFWSNZBITEXDMTP-UHFFFAOYSA-N
XLogP2.82
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate (CID 725467) is ethyl 6-chloro-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Cl)cc2c1N1CCN(C)CC1.
What is the InChIKey of ethyl 6-chloro-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate?
The InChIKey is FWSNZBITEXDMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-3-23-17(22)14-11-19-15-5-4-12(18)10-13(15)16(14)21-8-6-20(2)7-9-21/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of ethyl 6-chloro-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate?
ethyl 6-chloro-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate has a molecular weight of 333.82 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate is sourced from PubChem (CID 725467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).