cyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate

C20H24N2O2 — CID 118690890

IUPACcyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate
SMILESO=C(CCCC1c2ccccc2-c2cncn21)OC1CCCCC1
InChIInChI=1S/C20H24N2O2/c23-20(24-15-7-2-1-3-8-15)12-6-11-18-16-9-4-5-10-17(16)19-13-21-14-22(18)19/h4-5,9-10,13-15,18H,1-3,6-8,11-12H2
InChIKeyQLHGMBSOZAXQSW-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.50
Rot. Bonds5

About cyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate

cyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate (PubChem CID 118690890) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is cyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate.

Molecular Properties

Compound Namecyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate
PubChem CID118690890
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Namecyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate
SMILESO=C(CCCC1c2ccccc2-c2cncn21)OC1CCCCC1
InChIInChI=1S/C20H24N2O2/c23-20(24-15-7-2-1-3-8-15)12-6-11-18-16-9-4-5-10-17(16)19-13-21-14-22(18)19/h4-5,9-10,13-15,18H,1-3,6-8,11-12H2
InChIKeyQLHGMBSOZAXQSW-UHFFFAOYSA-N
XLogP4.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Nlg919
CID 66558287
Acyl piperidine derivative 1
CID 70874141
(1~{r})-1-Cyclohexyl-2-[(5~{s})-5~{h}-Imidazo[1,5-B]isoindol-5-Yl]ethanol
CID 70874783
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-phenylethanone
CID 66558380
(1S)-1-cyclohexyl-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 66558554
US10233190, Example 1358
CID 70874393
1-cyclohexyl-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874453
US10233190, Example 1379
CID 70874603
(1S)-1-cyclohexyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 70874604
US10233190, Example 1405
CID 70874605
US10233190, Example 1376
CID 70874703
1-cyclohexyl-2-[6-fluoro-5H-imidazo[4,3-a]isoindol-5-yl]ethan-1-one
CID 70874768

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate?
The IUPAC name of cyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate (CID 118690890) is cyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate.
What is the SMILES notation for cyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate?
The canonical SMILES for cyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate is O=C(CCCC1c2ccccc2-c2cncn21)OC1CCCCC1.
What is the InChIKey of cyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate?
The InChIKey is QLHGMBSOZAXQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c23-20(24-15-7-2-1-3-8-15)12-6-11-18-16-9-4-5-10-17(16)19-13-21-14-22(18)19/h4-5,9-10,13-15,18H,1-3,6-8,11-12H2.
What are the key properties of cyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate?
cyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate has a molecular weight of 324.42 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate is sourced from PubChem (CID 118690890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).