N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide

C27H35N3O2 — CID 145402359

IUPACN-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide
SMILESO=C(NC12CCC(C(O)CC3c4ccccc4-c4cncn43)(CC1)CC2)C1CCCCC1
InChIInChI=1S/C27H35N3O2/c31-24(16-22-20-8-4-5-9-21(20)23-17-28-18-30(22)23)26-10-13-27(14-11-26,15-12-26)29-25(32)19-6-2-1-3-7-19/h4-5,8-9,17-19,22,24,31H,1-3,6-7,10-16H2,(H,29,32)
InChIKeyOQIIQQLSIVMZFT-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.99
Rot. Bonds5

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

N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide (PubChem CID 145402359) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide
PubChem CID145402359
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC NameN-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide
SMILESO=C(NC12CCC(C(O)CC3c4ccccc4-c4cncn43)(CC1)CC2)C1CCCCC1
InChIInChI=1S/C27H35N3O2/c31-24(16-22-20-8-4-5-9-21(20)23-17-28-18-30(22)23)26-10-13-27(14-11-26,15-12-26)29-25(32)19-6-2-1-3-7-19/h4-5,8-9,17-19,22,24,31H,1-3,6-7,10-16H2,(H,29,32)
InChIKeyOQIIQQLSIVMZFT-UHFFFAOYSA-N
XLogP4.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[3.2.2]nonane-1-carboxamide
CID 145402213
1-(2,4-difluorophenyl)-3-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea
CID 145402471
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
N-[4-hydroxy-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]benzamide
CID 118639298
1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol
CID 118633335
3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol
CID 134195133
1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea
CID 163682818
1-(1-amino-4-phenylmethoxycyclohexyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 121322100
(1R)-1-(1-cyclohexylpiperidin-4-yl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 141349404
N-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide
CID 145402278
N-cyclopentyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxamide
CID 77141528
1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanamine;N-[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethylidene]hydroxylamine
CID 160858964

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide (CID 145402359) is N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide is O=C(NC12CCC(C(O)CC3c4ccccc4-c4cncn43)(CC1)CC2)C1CCCCC1.
What is the InChIKey of N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide?
The InChIKey is OQIIQQLSIVMZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c31-24(16-22-20-8-4-5-9-21(20)23-17-28-18-30(22)23)26-10-13-27(14-11-26,15-12-26)29-25(32)19-6-2-1-3-7-19/h4-5,8-9,17-19,22,24,31H,1-3,6-7,10-16H2,(H,29,32).
What are the key properties of N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide?
N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide has a molecular weight of 433.60 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide is sourced from PubChem (CID 145402359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).