3-[(2-methyl-5-pyridin-4-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H20N2O3 — CID 119107278

IUPAC3-[(2-methyl-5-pyridin-4-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(-c2ccncc2)cc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C21H20N2O3/c1-12-2-3-14(13-6-8-22-9-7-13)11-17(12)23-20(24)18-15-4-5-16(10-15)19(18)21(25)26/h2-9,11,15-16,18-19H,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyOOFWRXOUXNEQKG-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.52
Rot. Bonds4

About 3-[(2-methyl-5-pyridin-4-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2-methyl-5-pyridin-4-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 119107278) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[(2-methyl-5-pyridin-4-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-5-pyridin-4-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID119107278
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name3-[(2-methyl-5-pyridin-4-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(-c2ccncc2)cc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C21H20N2O3/c1-12-2-3-14(13-6-8-22-9-7-13)11-17(12)23-20(24)18-15-4-5-16(10-15)19(18)21(25)26/h2-9,11,15-16,18-19H,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyOOFWRXOUXNEQKG-UHFFFAOYSA-N
XLogP3.52
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R)-3-[(5-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390508
(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260466
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1R,2S,3R,4R)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336486
(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091831
(1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124804722
(1R,2S,3R,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390351
(1R,2R,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124581110
N-(2-methyl-5-pyridin-4-ylphenyl)acetamide
CID 71934327
(1R,2S,3R,4R)-3-[[5-(ethylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98449078
3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6470679
(1R,2S,3S,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292039

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-5-pyridin-4-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2-methyl-5-pyridin-4-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 119107278) is 3-[(2-methyl-5-pyridin-4-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-5-pyridin-4-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-5-pyridin-4-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccc(-c2ccncc2)cc1NC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(2-methyl-5-pyridin-4-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OOFWRXOUXNEQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-12-2-3-14(13-6-8-22-9-7-13)11-17(12)23-20(24)18-15-4-5-16(10-15)19(18)21(25)26/h2-9,11,15-16,18-19H,10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[(2-methyl-5-pyridin-4-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2-methyl-5-pyridin-4-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-5-pyridin-4-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 119107278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).