3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C16H21N3O3 — CID 6464377

IUPAC3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(CC2)C1C(=O)NCCCn1ccnc1
InChIInChI=1S/C16H21N3O3/c20-15(18-6-1-8-19-9-7-17-10-19)13-11-2-4-12(5-3-11)14(13)16(21)22/h2,4,7,9-14H,1,3,5-6,8H2,(H,18,20)(H,21,22)
InChIKeyYQFSMMHEUONBBL-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.30
Rot. Bonds6

About 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 6464377) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID6464377
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(CC2)C1C(=O)NCCCn1ccnc1
InChIInChI=1S/C16H21N3O3/c20-15(18-6-1-8-19-9-7-17-10-19)13-11-2-4-12(5-3-11)14(13)16(21)22/h2,4,7,9-14H,1,3,5-6,8H2,(H,18,20)(H,21,22)
InChIKeyYQFSMMHEUONBBL-UHFFFAOYSA-N
XLogP1.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.30
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 6464377) is 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(CC2)C1C(=O)NCCCn1ccnc1.
What is the InChIKey of 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is YQFSMMHEUONBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-15(18-6-1-8-19-9-7-17-10-19)13-11-2-4-12(5-3-11)14(13)16(21)22/h2,4,7,9-14H,1,3,5-6,8H2,(H,18,20)(H,21,22).
What are the key properties of 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.30, 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[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 6464377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).