tert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate

C27H35N3O3 — CID 23526959

IUPACtert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate
SMILESCC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(-c2cc3ccccc3cn2)no1
InChIInChI=1S/C27H35N3O3/c1-27(2,3)32-24(31)17-21(15-9-12-19-10-5-4-6-11-19)26-29-25(30-33-26)23-16-20-13-7-8-14-22(20)18-28-23/h7-8,13-14,16,18-19,21H,4-6,9-12,15,17H2,1-3H3
InChIKeyNSWZWIISJUPMRQ-UHFFFAOYSA-N
MW449.60 g/mol
LogP6.85
Rot. Bonds8

About tert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate

tert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate (PubChem CID 23526959) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is tert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate.

Molecular Properties

Compound Nametert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate
PubChem CID23526959
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Nametert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate
SMILESCC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(-c2cc3ccccc3cn2)no1
InChIInChI=1S/C27H35N3O3/c1-27(2,3)32-24(31)17-21(15-9-12-19-10-5-4-6-11-19)26-29-25(30-33-26)23-16-20-13-7-8-14-22(20)18-28-23/h7-8,13-14,16,18-19,21H,4-6,9-12,15,17H2,1-3H3
InChIKeyNSWZWIISJUPMRQ-UHFFFAOYSA-N
XLogP6.85
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate?
The IUPAC name of tert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate (CID 23526959) is tert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate.
What is the SMILES notation for tert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate?
The canonical SMILES for tert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate is CC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(-c2cc3ccccc3cn2)no1.
What is the InChIKey of tert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate?
The InChIKey is NSWZWIISJUPMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-27(2,3)32-24(31)17-21(15-9-12-19-10-5-4-6-11-19)26-29-25(30-33-26)23-16-20-13-7-8-14-22(20)18-28-23/h7-8,13-14,16,18-19,21H,4-6,9-12,15,17H2,1-3H3.
What are the key properties of tert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate?
tert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate has a molecular weight of 449.60 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate is sourced from PubChem (CID 23526959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).