1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone

C21H22N2O3 — CID 3008483

IUPAC1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2nc(C34CC5CC(CC(C5)C3)C4)ccc2c1
InChIInChI=1S/C21H22N2O3/c1-12(24)17-7-16-2-3-19(22-20(16)18(8-17)23(25)26)21-9-13-4-14(10-21)6-15(5-13)11-21/h2-3,7-8,13-15H,4-6,9-11H2,1H3
InChIKeyWLNDRPPZTPAZTI-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.81
Rot. Bonds3

About 1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone

1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone (PubChem CID 3008483) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone
PubChem CID3008483
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2nc(C34CC5CC(CC(C5)C3)C4)ccc2c1
InChIInChI=1S/C21H22N2O3/c1-12(24)17-7-16-2-3-19(22-20(16)18(8-17)23(25)26)21-9-13-4-14(10-21)6-15(5-13)11-21/h2-3,7-8,13-15H,4-6,9-11H2,1H3
InChIKeyWLNDRPPZTPAZTI-UHFFFAOYSA-N
XLogP4.81
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone 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 1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone?
The IUPAC name of 1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone (CID 3008483) is 1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone.
What is the SMILES notation for 1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone?
The canonical SMILES for 1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c2nc(C34CC5CC(CC(C5)C3)C4)ccc2c1.
What is the InChIKey of 1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone?
The InChIKey is WLNDRPPZTPAZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-12(24)17-7-16-2-3-19(22-20(16)18(8-17)23(25)26)21-9-13-4-14(10-21)6-15(5-13)11-21/h2-3,7-8,13-15H,4-6,9-11H2,1H3.
What are the key properties of 1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone?
1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone has a molecular weight of 350.42 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone is sourced from PubChem (CID 3008483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).