N-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide

C28H29N3O2 — CID 145402278

IUPACN-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC12CCC(C(=O)CC3c4ccccc4-c4cncn43)(CC1)CC2
InChIInChI=1S/C28H29N3O2/c32-25(17-23-21-8-4-5-9-22(21)24-18-29-19-31(23)24)27-10-13-28(14-11-27,15-12-27)30-26(33)16-20-6-2-1-3-7-20/h1-9,18-19,23H,10-17H2,(H,30,33)
InChIKeyPHJDZHYTUMKCSN-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.86
Rot. Bonds6

About N-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide

N-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide (PubChem CID 145402278) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide
PubChem CID145402278
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC NameN-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC12CCC(C(=O)CC3c4ccccc4-c4cncn43)(CC1)CC2
InChIInChI=1S/C28H29N3O2/c32-25(17-23-21-8-4-5-9-22(21)24-18-29-19-31(23)24)27-10-13-28(14-11-27,15-12-27)30-26(33)16-20-6-2-1-3-7-20/h1-9,18-19,23H,10-17H2,(H,30,33)
InChIKeyPHJDZHYTUMKCSN-UHFFFAOYSA-N
XLogP4.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea
CID 163682818
4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide
CID 145402347
5-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-methylbicyclo[3.2.2]nonane-1-carboxamide
CID 145402398
1-(1-adamantyl)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanone
CID 138962007
5-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-propan-2-ylbicyclo[3.2.2]nonane-1-carboxamide
CID 145402295
N-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide
CID 145402270
1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen
CID 145402300
4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 145402479
5-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyrazin-2-ylmethyl)bicyclo[3.2.2]nonane-1-carboxamide
CID 145402176
5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[3.2.2]nonane-1-carboxylic acid
CID 145402383
N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-methylbicyclo[2.2.2]octane-1-carboxamide
CID 145402393
2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone
CID 124647339

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide?
The IUPAC name of N-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide (CID 145402278) is N-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide.
What is the SMILES notation for N-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide?
The canonical SMILES for N-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC12CCC(C(=O)CC3c4ccccc4-c4cncn43)(CC1)CC2.
What is the InChIKey of N-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide?
The InChIKey is PHJDZHYTUMKCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c32-25(17-23-21-8-4-5-9-22(21)24-18-29-19-31(23)24)27-10-13-28(14-11-27,15-12-27)30-26(33)16-20-6-2-1-3-7-20/h1-9,18-19,23H,10-17H2,(H,30,33).
What are the key properties of N-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide?
N-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide has a molecular weight of 439.56 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide is sourced from PubChem (CID 145402278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).