ethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate

C23H26N4O3 — CID 59740514

IUPACethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCNCC2)c2cc(C)ccc2n(Cc2ccccn2)c1=O
InChIInChI=1S/C23H26N4O3/c1-3-30-23(29)20-21(26-12-10-24-11-13-26)18-14-16(2)7-8-19(18)27(22(20)28)15-17-6-4-5-9-25-17/h4-9,14,24H,3,10-13,15H2,1-2H3
InChIKeySFKWCKKIDKMQRN-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.34
Rot. Bonds5

About ethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate

ethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate (PubChem CID 59740514) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate
PubChem CID59740514
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Nameethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCNCC2)c2cc(C)ccc2n(Cc2ccccn2)c1=O
InChIInChI=1S/C23H26N4O3/c1-3-30-23(29)20-21(26-12-10-24-11-13-26)18-14-16(2)7-8-19(18)27(22(20)28)15-17-6-4-5-9-25-17/h4-9,14,24H,3,10-13,15H2,1-2H3
InChIKeySFKWCKKIDKMQRN-UHFFFAOYSA-N
XLogP2.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate (CID 59740514) is ethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate is CCOC(=O)c1c(N2CCNCC2)c2cc(C)ccc2n(Cc2ccccn2)c1=O.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate?
The InChIKey is SFKWCKKIDKMQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-3-30-23(29)20-21(26-12-10-24-11-13-26)18-14-16(2)7-8-19(18)27(22(20)28)15-17-6-4-5-9-25-17/h4-9,14,24H,3,10-13,15H2,1-2H3.
What are the key properties of ethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate?
ethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate is sourced from PubChem (CID 59740514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).