6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile

C17H16N4O — CID 110448449

IUPAC6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile
SMILESCN(C)c1ccc2c(c1)C(C#N)N(Cc1cccnc1)C2=O
InChIInChI=1S/C17H16N4O/c1-20(2)13-5-6-14-15(8-13)16(9-18)21(17(14)22)11-12-4-3-7-19-10-12/h3-8,10,16H,11H2,1-2H3
InChIKeyNVCICUFIRFWUKQ-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.37
Rot. Bonds3

About 6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile

6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile (PubChem CID 110448449) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile
PubChem CID110448449
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile
SMILESCN(C)c1ccc2c(c1)C(C#N)N(Cc1cccnc1)C2=O
InChIInChI=1S/C17H16N4O/c1-20(2)13-5-6-14-15(8-13)16(9-18)21(17(14)22)11-12-4-3-7-19-10-12/h3-8,10,16H,11H2,1-2H3
InChIKeyNVCICUFIRFWUKQ-UHFFFAOYSA-N
XLogP2.37
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449072
6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448453
6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile
CID 110448458
(3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione
CID 155810252
2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one
CID 3316017
5-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 132597790
6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448891
3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 134091293
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3316291
2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448205
(4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98345528
5-[4-(dimethylamino)phenyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5102289

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile?
The IUPAC name of 6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile (CID 110448449) is 6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile?
The canonical SMILES for 6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile is CN(C)c1ccc2c(c1)C(C#N)N(Cc1cccnc1)C2=O.
What is the InChIKey of 6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile?
The InChIKey is NVCICUFIRFWUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-20(2)13-5-6-14-15(8-13)16(9-18)21(17(14)22)11-12-4-3-7-19-10-12/h3-8,10,16H,11H2,1-2H3.
What are the key properties of 6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile?
6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile has a molecular weight of 292.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).