2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide

C26H25N3O2Se — CID 72711221

IUPAC2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[Se]C2=C(C#N)C(c3ccc(C)cc3)C3=C(CCCC3=O)N2)cc1
InChIInChI=1S/C26H25N3O2Se/c1-16-6-10-18(11-7-16)24-20(14-27)26(29-21-4-3-5-22(30)25(21)24)32-15-23(31)28-19-12-8-17(2)9-13-19/h6-13,24,29H,3-5,15H2,1-2H3,(H,28,31)
InChIKeyCGDBLOASPGVZPI-UHFFFAOYSA-N
MW490.47 g/mol
LogP4.49
Rot. Bonds5

About 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide

2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide (PubChem CID 72711221) has the molecular formula C26H25N3O2Se and a molecular weight of 490.47 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide
PubChem CID72711221
Molecular FormulaC26H25N3O2Se
Molecular Weight490.47 g/mol
Exact Mass491.11
IUPAC Name2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[Se]C2=C(C#N)C(c3ccc(C)cc3)C3=C(CCCC3=O)N2)cc1
InChIInChI=1S/C26H25N3O2Se/c1-16-6-10-18(11-7-16)24-20(14-27)26(29-21-4-3-5-22(30)25(21)24)32-15-23(31)28-19-12-8-17(2)9-13-19/h6-13,24,29H,3-5,15H2,1-2H3,(H,28,31)
InChIKeyCGDBLOASPGVZPI-UHFFFAOYSA-N
XLogP4.49
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 3840476
N-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 3540238
2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 28868856
2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 51518825
4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4190328
methyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 746997
(4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 51520070
2-[[(4R)-3-cyano-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1385067
2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 51518790
2-[[(4R)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 51518766
2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 5217924
2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2863459

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide (CID 72711221) is 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[Se]C2=C(C#N)C(c3ccc(C)cc3)C3=C(CCCC3=O)N2)cc1.
What is the InChIKey of 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is CGDBLOASPGVZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2Se/c1-16-6-10-18(11-7-16)24-20(14-27)26(29-21-4-3-5-22(30)25(21)24)32-15-23(31)28-19-12-8-17(2)9-13-19/h6-13,24,29H,3-5,15H2,1-2H3,(H,28,31).
What are the key properties of 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide?
2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 490.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 72711221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).