methyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate

C18H19N5O3 — CID 166293613

IUPACmethyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2nc1N1CCn2c(CCO)nnc2C1
InChIInChI=1S/C18H19N5O3/c1-26-18(25)13-10-12-4-2-3-5-14(12)19-17(13)22-7-8-23-15(6-9-24)20-21-16(23)11-22/h2-5,10,24H,6-9,11H2,1H3
InChIKeyJQHFPYMFPOQQGF-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.17
Rot. Bonds4

About methyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate

methyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate (PubChem CID 166293613) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is methyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate
PubChem CID166293613
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Namemethyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2nc1N1CCn2c(CCO)nnc2C1
InChIInChI=1S/C18H19N5O3/c1-26-18(25)13-10-12-4-2-3-5-14(12)19-17(13)22-7-8-23-15(6-9-24)20-21-16(23)11-22/h2-5,10,24H,6-9,11H2,1H3
InChIKeyJQHFPYMFPOQQGF-UHFFFAOYSA-N
XLogP1.17
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate?
The IUPAC name of methyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate (CID 166293613) is methyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate?
The canonical SMILES for methyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate is COC(=O)c1cc2ccccc2nc1N1CCn2c(CCO)nnc2C1.
What is the InChIKey of methyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate?
The InChIKey is JQHFPYMFPOQQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-26-18(25)13-10-12-4-2-3-5-14(12)19-17(13)22-7-8-23-15(6-9-24)20-21-16(23)11-22/h2-5,10,24H,6-9,11H2,1H3.
What are the key properties of methyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate?
methyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-hydroxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline-3-carboxylate is sourced from PubChem (CID 166293613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).