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

C56H60N6O4 — CID 145402373

IUPACN-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[2.2.2]octane-1-carboxamide;N-benzyl-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(CC1c2ccccc2-c2cncn21)C12CCC(C(=O)NCc3ccccc3)(CC1)CC2.O=C(NCc1ccccc1)C12CCC(C(O)CC3c4ccccc4-c4cncn43)(CC1)CC2
InChIInChI=1S/C28H31N3O2.C28H29N3O2/c2*32-25(16-23-21-8-4-5-9-22(21)24-18-29-19-31(23)24)27-10-13-28(14-11-27,15-12-27)26(33)30-17-20-6-2-1-3-7-20/h1-9,18-19,23,25,32H,10-17H2,(H,30,33);1-9,18-19,23H,10-17H2,(H,30,33)
InChIKeyWVWKBNZFHPRHHU-UHFFFAOYSA-N
MW881.13 g/mol
LogP9.93
Rot. Bonds12

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

N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[2.2.2]octane-1-carboxamide;N-benzyl-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 145402373) has the molecular formula C56H60N6O4 and a molecular weight of 881.13 g/mol. Its IUPAC name is N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[2.2.2]octane-1-carboxamide;N-benzyl-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[2.2.2]octane-1-carboxamide;N-benzyl-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID145402373
Molecular FormulaC56H60N6O4
Molecular Weight881.13 g/mol
Exact Mass880.47
IUPAC NameN-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[2.2.2]octane-1-carboxamide;N-benzyl-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(CC1c2ccccc2-c2cncn21)C12CCC(C(=O)NCc3ccccc3)(CC1)CC2.O=C(NCc1ccccc1)C12CCC(C(O)CC3c4ccccc4-c4cncn43)(CC1)CC2
InChIInChI=1S/C28H31N3O2.C28H29N3O2/c2*32-25(16-23-21-8-4-5-9-22(21)24-18-29-19-31(23)24)27-10-13-28(14-11-27,15-12-27)26(33)30-17-20-6-2-1-3-7-20/h1-9,18-19,23,25,32H,10-17H2,(H,30,33);1-9,18-19,23H,10-17H2,(H,30,33)
InChIKeyWVWKBNZFHPRHHU-UHFFFAOYSA-N
XLogP9.93
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.13
LogP ≤ 59.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[2.2.2]octane-1-carboxamide;N-benzyl-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide with MolForge

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Related Compounds

2-cyclohexyl-N-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide
CID 122499089
US10233190, Example 1451
CID 70914250
N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide
CID 122499262
N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide
CID 122499395
N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide
CID 70874609
4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-N-phenylcyclohexane-1-carboxamide
CID 70874802
1,2-bis[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]ethane-1,2-diol
CID 118938900
1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-phenylethanone
CID 122498949
1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone
CID 122498955
2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide
CID 122499055
1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]ethanone
CID 122499119
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[2.2.2]octane-1-carboxamide;N-benzyl-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[2.2.2]octane-1-carboxamide;N-benzyl-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide (CID 145402373) is N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[2.2.2]octane-1-carboxamide;N-benzyl-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[2.2.2]octane-1-carboxamide;N-benzyl-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[2.2.2]octane-1-carboxamide;N-benzyl-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide is O=C(CC1c2ccccc2-c2cncn21)C12CCC(C(=O)NCc3ccccc3)(CC1)CC2.O=C(NCc1ccccc1)C12CCC(C(O)CC3c4ccccc4-c4cncn43)(CC1)CC2.
What is the InChIKey of N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[2.2.2]octane-1-carboxamide;N-benzyl-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is WVWKBNZFHPRHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2.C28H29N3O2/c2*32-25(16-23-21-8-4-5-9-22(21)24-18-29-19-31(23)24)27-10-13-28(14-11-27,15-12-27)26(33)30-17-20-6-2-1-3-7-20/h1-9,18-19,23,25,32H,10-17H2,(H,30,33);1-9,18-19,23H,10-17H2,(H,30,33).
What are the key properties of N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[2.2.2]octane-1-carboxamide;N-benzyl-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide?
N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[2.2.2]octane-1-carboxamide;N-benzyl-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 881.13 g/mol, XLogP of 9.93, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[2.2.2]octane-1-carboxamide;N-benzyl-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 145402373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).