4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile

C18H18N4O3 — CID 146251995

IUPAC4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc(CCC=O)nc(N3CCOCC3)c2=O)cc1
InChIInChI=1S/C18H18N4O3/c19-12-14-3-5-16(6-4-14)22-13-15(2-1-9-23)20-17(18(22)24)21-7-10-25-11-8-21/h3-6,9,13H,1-2,7-8,10-11H2
InChIKeyRXAQMYYFZQUVFA-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.07
Rot. Bonds5

About 4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile

4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile (PubChem CID 146251995) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile
PubChem CID146251995
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc(CCC=O)nc(N3CCOCC3)c2=O)cc1
InChIInChI=1S/C18H18N4O3/c19-12-14-3-5-16(6-4-14)22-13-15(2-1-9-23)20-17(18(22)24)21-7-10-25-11-8-21/h3-6,9,13H,1-2,7-8,10-11H2
InChIKeyRXAQMYYFZQUVFA-UHFFFAOYSA-N
XLogP1.07
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile
CID 146242914
3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
CID 146243049
4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
CID 11068507
tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 146252114
4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile
CID 46887895
4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile
CID 150727167
N-(4-cyanophenyl)-3-(4-morpholin-4-ylphenyl)propanamide
CID 110651342
3-(4-cyanophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 34469649
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 51109586
4-[[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzonitrile
CID 5196485
5-morpholin-4-ylpyridine-2-carbonitrile
CID 43811106
4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile
CID 59747487

Frequently Asked Questions

What is the IUPAC name of 4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile?
The IUPAC name of 4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile (CID 146251995) is 4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile is N#Cc1ccc(-n2cc(CCC=O)nc(N3CCOCC3)c2=O)cc1.
What is the InChIKey of 4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile?
The InChIKey is RXAQMYYFZQUVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c19-12-14-3-5-16(6-4-14)22-13-15(2-1-9-23)20-17(18(22)24)21-7-10-25-11-8-21/h3-6,9,13H,1-2,7-8,10-11H2.
What are the key properties of 4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile?
4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile has a molecular weight of 338.37 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile is sourced from PubChem (CID 146251995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).