2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione

C19H23NO2 — CID 14277772

IUPAC2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIInChI=1S/C19H23NO2/c1-5-6-9-16(15-8-7-10-20-11-15)17-14(4)18(21)12(2)13(3)19(17)22/h7-8,10-11,16H,5-6,9H2,1-4H3
InChIKeyFXYFIMZZNRLYOL-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.16
Rot. Bonds5

About 2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 14277772) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID14277772
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIInChI=1S/C19H23NO2/c1-5-6-9-16(15-8-7-10-20-11-15)17-14(4)18(21)12(2)13(3)19(17)22/h7-8,10-11,16H,5-6,9H2,1-4H3
InChIKeyFXYFIMZZNRLYOL-UHFFFAOYSA-N
XLogP4.16
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione 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 2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione (CID 14277772) is 2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione is CCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1.
What is the InChIKey of 2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FXYFIMZZNRLYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-5-6-9-16(15-8-7-10-20-11-15)17-14(4)18(21)12(2)13(3)19(17)22/h7-8,10-11,16H,5-6,9H2,1-4H3.
What are the key properties of 2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 297.40 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-(1-pyridin-3-ylpentyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14277772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).