5-(4-imidazol-1-ylbutanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid

C14H17N5O3 — CID 72857990

IUPAC5-(4-imidazol-1-ylbutanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
SMILESO=C(O)C1c2nc[nH]c2CCN1C(=O)CCCn1ccnc1
InChIInChI=1S/C14H17N5O3/c20-11(2-1-5-18-7-4-15-9-18)19-6-3-10-12(17-8-16-10)13(19)14(21)22/h4,7-9,13H,1-3,5-6H2,(H,16,17)(H,21,22)
InChIKeyZLTNCQHRGIVEMS-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.60
Rot. Bonds5

About 5-(4-imidazol-1-ylbutanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid

5-(4-imidazol-1-ylbutanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid (PubChem CID 72857990) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 5-(4-imidazol-1-ylbutanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-imidazol-1-ylbutanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
PubChem CID72857990
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name5-(4-imidazol-1-ylbutanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
SMILESO=C(O)C1c2nc[nH]c2CCN1C(=O)CCCn1ccnc1
InChIInChI=1S/C14H17N5O3/c20-11(2-1-5-18-7-4-15-9-18)19-6-3-10-12(17-8-16-10)13(19)14(21)22/h4,7-9,13H,1-3,5-6H2,(H,16,17)(H,21,22)
InChIKeyZLTNCQHRGIVEMS-UHFFFAOYSA-N
XLogP0.60
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-imidazol-1-ylbutanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The IUPAC name of 5-(4-imidazol-1-ylbutanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid (CID 72857990) is 5-(4-imidazol-1-ylbutanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-(4-imidazol-1-ylbutanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The canonical SMILES for 5-(4-imidazol-1-ylbutanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid is O=C(O)C1c2nc[nH]c2CCN1C(=O)CCCn1ccnc1.
What is the InChIKey of 5-(4-imidazol-1-ylbutanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The InChIKey is ZLTNCQHRGIVEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c20-11(2-1-5-18-7-4-15-9-18)19-6-3-10-12(17-8-16-10)13(19)14(21)22/h4,7-9,13H,1-3,5-6H2,(H,16,17)(H,21,22).
What are the key properties of 5-(4-imidazol-1-ylbutanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
5-(4-imidazol-1-ylbutanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-imidazol-1-ylbutanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 72857990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).