5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile

C29H32N4O3 — CID 59393275

IUPAC5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile
SMILESCCc1cc2ccc(C(C)(C#N)Cc3ccc(OCCCN4CCOCC4)c(C#N)c3)cc2[nH]c1=O
InChIInChI=1S/C29H32N4O3/c1-3-22-16-23-6-7-25(17-26(23)32-28(22)34)29(2,20-31)18-21-5-8-27(24(15-21)19-30)36-12-4-9-33-10-13-35-14-11-33/h5-8,15-17H,3-4,9-14,18H2,1-2H3,(H,32,34)
InChIKeyJAIRSJSYKOFMHZ-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.09
Rot. Bonds9

About 5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile

5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile (PubChem CID 59393275) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile.

Molecular Properties

Compound Name5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile
PubChem CID59393275
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile
SMILESCCc1cc2ccc(C(C)(C#N)Cc3ccc(OCCCN4CCOCC4)c(C#N)c3)cc2[nH]c1=O
InChIInChI=1S/C29H32N4O3/c1-3-22-16-23-6-7-25(17-26(23)32-28(22)34)29(2,20-31)18-21-5-8-27(24(15-21)19-30)36-12-4-9-33-10-13-35-14-11-33/h5-8,15-17H,3-4,9-14,18H2,1-2H3,(H,32,34)
InChIKeyJAIRSJSYKOFMHZ-UHFFFAOYSA-N
XLogP4.09
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile with MolForge

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Related Compounds

5-[2-cyano-2-(3-ethyl-2-methoxyquinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile
CID 59393342
3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59392991
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 59393338
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-(methoxymethyl)phenyl]-2-methylpropanenitrile
CID 59393308
3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane
CID 145469808
4-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyridine-2-carbonitrile
CID 59393310
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-pyridin-3-ylpropanenitrile
CID 59393271
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanenitrile
CID 59392960
3-(2-chloro-6-methoxy-4-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393526
(2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile
CID 59393292
4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile
CID 59393066
7-methyl-3-(3-morpholin-4-ylpropyl)-1H-quinolin-2-one
CID 170870829

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile?
The IUPAC name of 5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile (CID 59393275) is 5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile.
What is the SMILES notation for 5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile?
The canonical SMILES for 5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile is CCc1cc2ccc(C(C)(C#N)Cc3ccc(OCCCN4CCOCC4)c(C#N)c3)cc2[nH]c1=O.
What is the InChIKey of 5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile?
The InChIKey is JAIRSJSYKOFMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-3-22-16-23-6-7-25(17-26(23)32-28(22)34)29(2,20-31)18-21-5-8-27(24(15-21)19-30)36-12-4-9-33-10-13-35-14-11-33/h5-8,15-17H,3-4,9-14,18H2,1-2H3,(H,32,34).
What are the key properties of 5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile?
5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile has a molecular weight of 484.60 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile is sourced from PubChem (CID 59393275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).