5-(3-propoxypropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

C13H19N3O4 — CID 79343332

IUPAC5-(3-propoxypropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCCOCCC(=O)N1Cc2[nH]cnc2CC1C(=O)O
InChIInChI=1S/C13H19N3O4/c1-2-4-20-5-3-12(17)16-7-10-9(14-8-15-10)6-11(16)13(18)19/h8,11H,2-7H2,1H3,(H,14,15)(H,18,19)
InChIKeyBOTRYGXFGUKILE-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.56
Rot. Bonds6

About 5-(3-propoxypropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

5-(3-propoxypropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 79343332) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-(3-propoxypropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name5-(3-propoxypropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID79343332
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name5-(3-propoxypropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCCOCCC(=O)N1Cc2[nH]cnc2CC1C(=O)O
InChIInChI=1S/C13H19N3O4/c1-2-4-20-5-3-12(17)16-7-10-9(14-8-15-10)6-11(16)13(18)19/h8,11H,2-7H2,1H3,(H,14,15)(H,18,19)
InChIKeyBOTRYGXFGUKILE-UHFFFAOYSA-N
XLogP0.56
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-propoxypropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 5-(3-propoxypropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 79343332) is 5-(3-propoxypropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 5-(3-propoxypropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 5-(3-propoxypropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is CCCOCCC(=O)N1Cc2[nH]cnc2CC1C(=O)O.
What is the InChIKey of 5-(3-propoxypropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is BOTRYGXFGUKILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-2-4-20-5-3-12(17)16-7-10-9(14-8-15-10)6-11(16)13(18)19/h8,11H,2-7H2,1H3,(H,14,15)(H,18,19).
What are the key properties of 5-(3-propoxypropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
5-(3-propoxypropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-propoxypropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 79343332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).