4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile

C21H21N5 — CID 145139926

IUPAC4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile
SMILESCC(NCc1ccc(C#N)cc1)NCC1c2ccccc2-c2cncn21
InChIInChI=1S/C21H21N5/c1-15(24-11-17-8-6-16(10-22)7-9-17)25-13-21-19-5-3-2-4-18(19)20-12-23-14-26(20)21/h2-9,12,14-15,21,24-25H,11,13H2,1H3
InChIKeyFZZLVRUPUWWGPT-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.05
Rot. Bonds6

About 4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile

4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile (PubChem CID 145139926) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile
PubChem CID145139926
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile
SMILESCC(NCc1ccc(C#N)cc1)NCC1c2ccccc2-c2cncn21
InChIInChI=1S/C21H21N5/c1-15(24-11-17-8-6-16(10-22)7-9-17)25-13-21-19-5-3-2-4-18(19)20-12-23-14-26(20)21/h2-9,12,14-15,21,24-25H,11,13H2,1H3
InChIKeyFZZLVRUPUWWGPT-UHFFFAOYSA-N
XLogP3.05
TPSA65.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile
CID 122504424
1-(4-cyanophenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
CID 122504382
N-(4-cyanophenyl)-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxamide
CID 70874806
1-N-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)-1-N'-(4-methylphenyl)ethene-1,1-diamine
CID 145140028
1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
CID 122504264
5-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-propan-2-ylbicyclo[3.2.2]nonane-1-carboxamide
CID 145402295
1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea
CID 122498942
(5R)-5-phenyl-5H-imidazo[5,1-a]isoindole
CID 137390311
3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile
CID 129283016
(1S)-1-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 137405860
(1R)-1-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 137405700
(5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5S,6S)-5-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R,6S)-5-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5S,6R)-5-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R,6R)-5-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 162241832

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile?
The IUPAC name of 4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile (CID 145139926) is 4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile is CC(NCc1ccc(C#N)cc1)NCC1c2ccccc2-c2cncn21.
What is the InChIKey of 4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile?
The InChIKey is FZZLVRUPUWWGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-15(24-11-17-8-6-16(10-22)7-9-17)25-13-21-19-5-3-2-4-18(19)20-12-23-14-26(20)21/h2-9,12,14-15,21,24-25H,11,13H2,1H3.
What are the key properties of 4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile?
4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile has a molecular weight of 343.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 145139926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).