ethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate

C14H21N3O3 — CID 115970564

IUPACethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CCC3CCCCC3N2)n1
InChIInChI=1S/C14H21N3O3/c1-2-19-14(18)12-16-13(20-17-12)11-8-7-9-5-3-4-6-10(9)15-11/h9-11,15H,2-8H2,1H3
InChIKeyQALXSUDKNBRWSA-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.23
Rot. Bonds3

About ethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate

ethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 115970564) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID115970564
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nameethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CCC3CCCCC3N2)n1
InChIInChI=1S/C14H21N3O3/c1-2-19-14(18)12-16-13(20-17-12)11-8-7-9-5-3-4-6-10(9)15-11/h9-11,15H,2-8H2,1H3
InChIKeyQALXSUDKNBRWSA-UHFFFAOYSA-N
XLogP2.23
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate (CID 115970564) is ethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C2CCC3CCCCC3N2)n1.
What is the InChIKey of ethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is QALXSUDKNBRWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-19-14(18)12-16-13(20-17-12)11-8-7-9-5-3-4-6-10(9)15-11/h9-11,15H,2-8H2,1H3.
What are the key properties of ethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 115970564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).