ethyl 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylate

C18H23N3O2 — CID 11358905

IUPACethyl 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C)CC2)nc2ccccc2c1C
InChIInChI=1S/C18H23N3O2/c1-4-23-18(22)16-13(2)14-7-5-6-8-15(14)19-17(16)21-11-9-20(3)10-12-21/h5-8H,4,9-12H2,1-3H3
InChIKeyGJXJHVUKHDQJDR-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.47
Rot. Bonds3

About ethyl 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylate

ethyl 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylate (PubChem CID 11358905) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylate
PubChem CID11358905
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nameethyl 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C)CC2)nc2ccccc2c1C
InChIInChI=1S/C18H23N3O2/c1-4-23-18(22)16-13(2)14-7-5-6-8-15(14)19-17(16)21-11-9-20(3)10-12-21/h5-8H,4,9-12H2,1-3H3
InChIKeyGJXJHVUKHDQJDR-UHFFFAOYSA-N
XLogP2.47
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylate (CID 11358905) is ethyl 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C)CC2)nc2ccccc2c1C.
What is the InChIKey of ethyl 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylate?
The InChIKey is GJXJHVUKHDQJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-4-23-18(22)16-13(2)14-7-5-6-8-15(14)19-17(16)21-11-9-20(3)10-12-21/h5-8H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylate?
ethyl 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylate is sourced from PubChem (CID 11358905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).