4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide

C21H23N3O2 — CID 145402347

IUPAC4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESNC(=O)C12CCC(C(=O)CC3c4ccccc4-c4cncn43)(CC1)CC2
InChIInChI=1S/C21H23N3O2/c22-19(26)21-8-5-20(6-9-21,7-10-21)18(25)11-16-14-3-1-2-4-15(14)17-12-23-13-24(16)17/h1-4,12-13,16H,5-11H2,(H2,22,26)
InChIKeyOUWRHZNNHMOINU-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.24
Rot. Bonds4

About 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide

4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 145402347) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID145402347
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESNC(=O)C12CCC(C(=O)CC3c4ccccc4-c4cncn43)(CC1)CC2
InChIInChI=1S/C21H23N3O2/c22-19(26)21-8-5-20(6-9-21,7-10-21)18(25)11-16-14-3-1-2-4-15(14)17-12-23-13-24(16)17/h1-4,12-13,16H,5-11H2,(H2,22,26)
InChIKeyOUWRHZNNHMOINU-UHFFFAOYSA-N
XLogP3.24
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide (CID 145402347) is 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide is NC(=O)C12CCC(C(=O)CC3c4ccccc4-c4cncn43)(CC1)CC2.
What is the InChIKey of 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is OUWRHZNNHMOINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c22-19(26)21-8-5-20(6-9-21,7-10-21)18(25)11-16-14-3-1-2-4-15(14)17-12-23-13-24(16)17/h1-4,12-13,16H,5-11H2,(H2,22,26).
What are the key properties of 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 145402347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).