4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile

C23H22ClN3O — CID 11835674

IUPAC4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile
SMILESN#CC1=C(Cl)N(c2ccccc2)C(=O)C(C#N)C1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H22ClN3O/c24-21-18(12-25)20(23-9-14-6-15(10-23)8-16(7-14)11-23)19(13-26)22(28)27(21)17-4-2-1-3-5-17/h1-5,14-16,19-20H,6-11H2
InChIKeyWHTZOATVRZSQTP-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.98
Rot. Bonds2

About 4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile

4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 11835674) has the molecular formula C23H22ClN3O and a molecular weight of 391.90 g/mol. Its IUPAC name is 4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID11835674
Molecular FormulaC23H22ClN3O
Molecular Weight391.90 g/mol
Exact Mass391.15
IUPAC Name4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile
SMILESN#CC1=C(Cl)N(c2ccccc2)C(=O)C(C#N)C1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H22ClN3O/c24-21-18(12-25)20(23-9-14-6-15(10-23)8-16(7-14)11-23)19(13-26)22(28)27(21)17-4-2-1-3-5-17/h1-5,14-16,19-20H,6-11H2
InChIKeyWHTZOATVRZSQTP-UHFFFAOYSA-N
XLogP4.98
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile (CID 11835674) is 4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile is N#CC1=C(Cl)N(c2ccccc2)C(=O)C(C#N)C1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is WHTZOATVRZSQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O/c24-21-18(12-25)20(23-9-14-6-15(10-23)8-16(7-14)11-23)19(13-26)22(28)27(21)17-4-2-1-3-5-17/h1-5,14-16,19-20H,6-11H2.
What are the key properties of 4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile?
4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 391.90 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-6-chloro-2-oxo-1-phenyl-3,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 11835674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).