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

C29H33N3O2 — CID 145402393

IUPACN-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-methylbicyclo[2.2.2]octane-1-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C12CCC(C(O)CC3c4ccccc4-c4cncn43)(CC1)CC2
InChIInChI=1S/C29H33N3O2/c1-31(19-21-7-3-2-4-8-21)27(34)29-14-11-28(12-15-29,13-16-29)26(33)17-24-22-9-5-6-10-23(22)25-18-30-20-32(24)25/h2-10,18,20,24,26,33H,11-17,19H2,1H3
InChIKeyKTKDAMMZTXQSHM-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.20
Rot. Bonds6

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

N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-methylbicyclo[2.2.2]octane-1-carboxamide (PubChem CID 145402393) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-methylbicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-methylbicyclo[2.2.2]octane-1-carboxamide
PubChem CID145402393
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC NameN-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-methylbicyclo[2.2.2]octane-1-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C12CCC(C(O)CC3c4ccccc4-c4cncn43)(CC1)CC2
InChIInChI=1S/C29H33N3O2/c1-31(19-21-7-3-2-4-8-21)27(34)29-14-11-28(12-15-29,13-16-29)26(33)17-24-22-9-5-6-10-23(22)25-18-30-20-32(24)25/h2-10,18,20,24,26,33H,11-17,19H2,1H3
InChIKeyKTKDAMMZTXQSHM-UHFFFAOYSA-N
XLogP5.20
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide
CID 145402359
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
1-(1-amino-4-phenylmethoxycyclohexyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 121322100
4-[(1R)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidine-1-carboxylic acid
CID 118690862
[3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate
CID 134195249
(2S)-N-[[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]methyl]-2-phenylpropanamide
CID 145351978
(1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 122499160
3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile
CID 134203165
4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-phenylpiperidine-1-carboxamide
CID 66558639
tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate
CID 70874709
1-[2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]ethanone
CID 137387565
1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874445

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-methylbicyclo[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]-N-methylbicyclo[2.2.2]octane-1-carboxamide (CID 145402393) is N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-methylbicyclo[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]-N-methylbicyclo[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]-N-methylbicyclo[2.2.2]octane-1-carboxamide is CN(Cc1ccccc1)C(=O)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]-N-methylbicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is KTKDAMMZTXQSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-31(19-21-7-3-2-4-8-21)27(34)29-14-11-28(12-15-29,13-16-29)26(33)17-24-22-9-5-6-10-23(22)25-18-30-20-32(24)25/h2-10,18,20,24,26,33H,11-17,19H2,1H3.
What are the key properties of N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-methylbicyclo[2.2.2]octane-1-carboxamide?
N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-methylbicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 455.60 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]-N-methylbicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 145402393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).