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

C27H28N4O2 — CID 145402479

IUPAC4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(CC1c2ccccc2-c2cncn21)C12CCC(C(=O)NCc3ccccn3)(CC1)CC2
InChIInChI=1S/C27H28N4O2/c32-24(15-22-20-6-1-2-7-21(20)23-17-28-18-31(22)23)26-8-11-27(12-9-26,13-10-26)25(33)30-16-19-5-3-4-14-29-19/h1-7,14,17-18,22H,8-13,15-16H2,(H,30,33)
InChIKeyMYLMVJIXJMACFH-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.46
Rot. Bonds6

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

4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 145402479) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID145402479
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(CC1c2ccccc2-c2cncn21)C12CCC(C(=O)NCc3ccccn3)(CC1)CC2
InChIInChI=1S/C27H28N4O2/c32-24(15-22-20-6-1-2-7-21(20)23-17-28-18-31(22)23)26-8-11-27(12-9-26,13-10-26)25(33)30-16-19-5-3-4-14-29-19/h1-7,14,17-18,22H,8-13,15-16H2,(H,30,33)
InChIKeyMYLMVJIXJMACFH-UHFFFAOYSA-N
XLogP4.46
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyrazin-2-ylmethyl)bicyclo[3.2.2]nonane-1-carboxamide
CID 145402176
1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea
CID 163682818
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
5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[3.2.2]nonane-1-carboxylic acid
CID 145402383
4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-(2-phenylethyl)bicyclo[3.2.2]nonane-1-carboxamide
CID 163875829
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-quinolin-6-ylethanone
CID 154006094
5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[3.2.2]nonane-1-carboxamide
CID 145402215
1,1-dicyclohexyl-3-[[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea
CID 145351818
2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone
CID 134489618
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone
CID 169436950
1-cyclohexyl-1-cyclopropyl-3-[[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea
CID 145351930
1-amino-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
CID 24708548

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide (CID 145402479) is 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide is O=C(CC1c2ccccc2-c2cncn21)C12CCC(C(=O)NCc3ccccn3)(CC1)CC2.
What is the InChIKey of 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is MYLMVJIXJMACFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c32-24(15-22-20-6-1-2-7-21(20)23-17-28-18-31(22)23)26-8-11-27(12-9-26,13-10-26)25(33)30-16-19-5-3-4-14-29-19/h1-7,14,17-18,22H,8-13,15-16H2,(H,30,33).
What are the key properties of 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 145402479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).