tert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate

C23H34N4O3 — CID 23526941

IUPACtert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
SMILESCC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(-c2ccc(N)nc2)no1
InChIInChI=1S/C23H34N4O3/c1-23(2,3)29-20(28)14-17(11-7-10-16-8-5-4-6-9-16)22-26-21(27-30-22)18-12-13-19(24)25-15-18/h12-13,15-17H,4-11,14H2,1-3H3,(H2,24,25)
InChIKeyMCHMTENQLOTXPE-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.28
Rot. Bonds8

About tert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate

tert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate (PubChem CID 23526941) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is tert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
PubChem CID23526941
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Nametert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
SMILESCC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(-c2ccc(N)nc2)no1
InChIInChI=1S/C23H34N4O3/c1-23(2,3)29-20(28)14-17(11-7-10-16-8-5-4-6-9-16)22-26-21(27-30-22)18-12-13-19(24)25-15-18/h12-13,15-17H,4-11,14H2,1-3H3,(H2,24,25)
InChIKeyMCHMTENQLOTXPE-UHFFFAOYSA-N
XLogP5.28
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate?
The IUPAC name of tert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate (CID 23526941) is tert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate.
What is the SMILES notation for tert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate?
The canonical SMILES for tert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate is CC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(-c2ccc(N)nc2)no1.
What is the InChIKey of tert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate?
The InChIKey is MCHMTENQLOTXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-23(2,3)29-20(28)14-17(11-7-10-16-8-5-4-6-9-16)22-26-21(27-30-22)18-12-13-19(24)25-15-18/h12-13,15-17H,4-11,14H2,1-3H3,(H2,24,25).
What are the key properties of tert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate?
tert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate has a molecular weight of 414.55 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate is sourced from PubChem (CID 23526941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).