3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H19N3O3 — CID 2933059

IUPAC3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCCn1ccnc1
InChIInChI=1S/C15H19N3O3/c19-14(17-4-1-6-18-7-5-16-9-18)12-10-2-3-11(8-10)13(12)15(20)21/h2-3,5,7,9-13H,1,4,6,8H2,(H,17,19)(H,20,21)
InChIKeyXKOJXENWDLLGAY-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.91
Rot. Bonds6

About 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2933059) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2933059
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCCn1ccnc1
InChIInChI=1S/C15H19N3O3/c19-14(17-4-1-6-18-7-5-16-9-18)12-10-2-3-11(8-10)13(12)15(20)21/h2-3,5,7,9-13H,1,4,6,8H2,(H,17,19)(H,20,21)
InChIKeyXKOJXENWDLLGAY-UHFFFAOYSA-N
XLogP0.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)cyclohexanecarboxylic acid
CID 2933526
3-[N-(3-imidazolylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 3244763
6-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
CID 3525145
3-(3-Imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 73131347
3-(2-Methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 85456024
(1R,2S,3S,4S)-3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1497146
3-[(2-methyl-1H-imidazol-1-yl)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3826090
3-[N-(3-imidazolylpropyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 6464377
6-[N-(3-imidazolylpropyl)carbamoyl]-3,4-dimethylcyclohex-3-enecarboxylic acid
CID 6469902
(1R,2S,3S,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7000707
(1R,2S,3S,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7000708
trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7013471

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2933059) is 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCCCn1ccnc1.
What is the InChIKey of 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XKOJXENWDLLGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c19-14(17-4-1-6-18-7-5-16-9-18)12-10-2-3-11(8-10)13(12)15(20)21/h2-3,5,7,9-13H,1,4,6,8H2,(H,17,19)(H,20,21).
What are the key properties of 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2933059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).