5-(2-cyclopent-2-en-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

C14H17N3O3 — CID 79344960

IUPAC5-(2-cyclopent-2-en-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)C1Cc2nc[nH]c2CN1C(=O)CC1C=CCC1
InChIInChI=1S/C14H17N3O3/c18-13(5-9-3-1-2-4-9)17-7-11-10(15-8-16-11)6-12(17)14(19)20/h1,3,8-9,12H,2,4-7H2,(H,15,16)(H,19,20)
InChIKeyAUDDHQYPPQSSOL-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.10
Rot. Bonds3

About 5-(2-cyclopent-2-en-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

5-(2-cyclopent-2-en-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 79344960) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-(2-cyclopent-2-en-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyclopent-2-en-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID79344960
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-(2-cyclopent-2-en-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)C1Cc2nc[nH]c2CN1C(=O)CC1C=CCC1
InChIInChI=1S/C14H17N3O3/c18-13(5-9-3-1-2-4-9)17-7-11-10(15-8-16-11)6-12(17)14(19)20/h1,3,8-9,12H,2,4-7H2,(H,15,16)(H,19,20)
InChIKeyAUDDHQYPPQSSOL-UHFFFAOYSA-N
XLogP1.10
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.10
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 5-(2-cyclopent-2-en-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 5-(2-cyclopent-2-en-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 79344960) is 5-(2-cyclopent-2-en-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 5-(2-cyclopent-2-en-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 5-(2-cyclopent-2-en-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)C1Cc2nc[nH]c2CN1C(=O)CC1C=CCC1.
What is the InChIKey of 5-(2-cyclopent-2-en-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is AUDDHQYPPQSSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-13(5-9-3-1-2-4-9)17-7-11-10(15-8-16-11)6-12(17)14(19)20/h1,3,8-9,12H,2,4-7H2,(H,15,16)(H,19,20).
What are the key properties of 5-(2-cyclopent-2-en-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
5-(2-cyclopent-2-en-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopent-2-en-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 79344960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).