1-(2,5-dicyclohexyl-8-nitroquinolin-6-yl)ethanone

C23H28N2O3 — CID 3008487

IUPAC1-(2,5-dicyclohexyl-8-nitroquinolin-6-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2nc(C3CCCCC3)ccc2c1C1CCCCC1
InChIInChI=1S/C23H28N2O3/c1-15(26)19-14-21(25(27)28)23-18(22(19)17-10-6-3-7-11-17)12-13-20(24-23)16-8-4-2-5-9-16/h12-14,16-17H,2-11H2,1H3
InChIKeyFMRHRCDFYYPQIN-UHFFFAOYSA-N
MW380.49 g/mol
LogP6.44
Rot. Bonds4

About 1-(2,5-dicyclohexyl-8-nitroquinolin-6-yl)ethanone

1-(2,5-dicyclohexyl-8-nitroquinolin-6-yl)ethanone (PubChem CID 3008487) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-(2,5-dicyclohexyl-8-nitroquinolin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dicyclohexyl-8-nitroquinolin-6-yl)ethanone
PubChem CID3008487
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-(2,5-dicyclohexyl-8-nitroquinolin-6-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2nc(C3CCCCC3)ccc2c1C1CCCCC1
InChIInChI=1S/C23H28N2O3/c1-15(26)19-14-21(25(27)28)23-18(22(19)17-10-6-3-7-11-17)12-13-20(24-23)16-8-4-2-5-9-16/h12-14,16-17H,2-11H2,1H3
InChIKeyFMRHRCDFYYPQIN-UHFFFAOYSA-N
XLogP6.44
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 56.44
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-(2,5-dicyclohexyl-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-(2,5-dicyclohexyl-8-nitroquinolin-6-yl)ethanone?
The IUPAC name of 1-(2,5-dicyclohexyl-8-nitroquinolin-6-yl)ethanone (CID 3008487) is 1-(2,5-dicyclohexyl-8-nitroquinolin-6-yl)ethanone.
What is the SMILES notation for 1-(2,5-dicyclohexyl-8-nitroquinolin-6-yl)ethanone?
The canonical SMILES for 1-(2,5-dicyclohexyl-8-nitroquinolin-6-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c2nc(C3CCCCC3)ccc2c1C1CCCCC1.
What is the InChIKey of 1-(2,5-dicyclohexyl-8-nitroquinolin-6-yl)ethanone?
The InChIKey is FMRHRCDFYYPQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-15(26)19-14-21(25(27)28)23-18(22(19)17-10-6-3-7-11-17)12-13-20(24-23)16-8-4-2-5-9-16/h12-14,16-17H,2-11H2,1H3.
What are the key properties of 1-(2,5-dicyclohexyl-8-nitroquinolin-6-yl)ethanone?
1-(2,5-dicyclohexyl-8-nitroquinolin-6-yl)ethanone has a molecular weight of 380.49 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dicyclohexyl-8-nitroquinolin-6-yl)ethanone is sourced from PubChem (CID 3008487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).