3,4-dimethyl-6-(pyridin-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C16H20N2O3 — CID 2826209

IUPAC3,4-dimethyl-6-(pyridin-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NCc2ccccn2)C(C(=O)O)C1
InChIInChI=1S/C16H20N2O3/c1-10-7-13(14(16(20)21)8-11(10)2)15(19)18-9-12-5-3-4-6-17-12/h3-6,13-14H,7-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDRPDOORITXZZMV-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.14
Rot. Bonds4

About 3,4-dimethyl-6-(pyridin-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

3,4-dimethyl-6-(pyridin-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 2826209) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3,4-dimethyl-6-(pyridin-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-6-(pyridin-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID2826209
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3,4-dimethyl-6-(pyridin-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NCc2ccccn2)C(C(=O)O)C1
InChIInChI=1S/C16H20N2O3/c1-10-7-13(14(16(20)21)8-11(10)2)15(19)18-9-12-5-3-4-6-17-12/h3-6,13-14H,7-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDRPDOORITXZZMV-UHFFFAOYSA-N
XLogP2.14
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-(pyridin-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3,4-dimethyl-6-(pyridin-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 2826209) is 3,4-dimethyl-6-(pyridin-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-6-(pyridin-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-6-(pyridin-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)NCc2ccccn2)C(C(=O)O)C1.
What is the InChIKey of 3,4-dimethyl-6-(pyridin-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DRPDOORITXZZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-7-13(14(16(20)21)8-11(10)2)15(19)18-9-12-5-3-4-6-17-12/h3-6,13-14H,7-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3,4-dimethyl-6-(pyridin-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
3,4-dimethyl-6-(pyridin-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-(pyridin-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2826209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).