2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile

C21H18N4O3 — CID 162370830

IUPAC2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1ccc2c(=O)n(CCN3CCOCC3)c(O)c3cccc1c32
InChIInChI=1S/C21H18N4O3/c22-12-14(13-23)15-4-5-18-19-16(15)2-1-3-17(19)20(26)25(21(18)27)7-6-24-8-10-28-11-9-24/h1-5,26H,6-11H2
InChIKeyJUWAVWWFNNXDHI-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.11
Rot. Bonds3

About 2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile

2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile (PubChem CID 162370830) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile
PubChem CID162370830
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1ccc2c(=O)n(CCN3CCOCC3)c(O)c3cccc1c32
InChIInChI=1S/C21H18N4O3/c22-12-14(13-23)15-4-5-18-19-16(15)2-1-3-17(19)20(26)25(21(18)27)7-6-24-8-10-28-11-9-24/h1-5,26H,6-11H2
InChIKeyJUWAVWWFNNXDHI-UHFFFAOYSA-N
XLogP1.11
TPSA102.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile with MolForge

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Related Compounds

6-Hydroxy-4-methyl-5-(morpholin-4-ylmethyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 647740
5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 22623430
5-[3-[5-Cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 57144114
5-[(E,3E)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 88026397
6-Hydroxy-5-[3-[6-hydroxy-5-isocyano-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]propa-1,2-dienyl]-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 91525021
6-Hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 50888959

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile?
The IUPAC name of 2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile (CID 162370830) is 2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile is N#CC(C#N)=c1ccc2c(=O)n(CCN3CCOCC3)c(O)c3cccc1c32.
What is the InChIKey of 2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile?
The InChIKey is JUWAVWWFNNXDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c22-12-14(13-23)15-4-5-18-19-16(15)2-1-3-17(19)20(26)25(21(18)27)7-6-24-8-10-28-11-9-24/h1-5,26H,6-11H2.
What are the key properties of 2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile?
2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile has a molecular weight of 374.40 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-2-(2-morpholin-4-ylethyl)-3-oxobenzo[de]isoquinolin-6-ylidene]propanedinitrile is sourced from PubChem (CID 162370830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).