5-[2-(2-ethylimidazol-1-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid

C14H17N5O3 — CID 70771240

IUPAC5-[2-(2-ethylimidazol-1-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
SMILESCCc1nccn1CC(=O)N1CCc2[nH]cnc2C1C(=O)O
InChIInChI=1S/C14H17N5O3/c1-2-10-15-4-6-18(10)7-11(20)19-5-3-9-12(17-8-16-9)13(19)14(21)22/h4,6,8,13H,2-3,5,7H2,1H3,(H,16,17)(H,21,22)
InChIKeyKXHIYYFDVSGYTM-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.38
Rot. Bonds4

About 5-[2-(2-ethylimidazol-1-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid

5-[2-(2-ethylimidazol-1-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid (PubChem CID 70771240) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 5-[2-(2-ethylimidazol-1-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-ethylimidazol-1-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
PubChem CID70771240
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name5-[2-(2-ethylimidazol-1-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
SMILESCCc1nccn1CC(=O)N1CCc2[nH]cnc2C1C(=O)O
InChIInChI=1S/C14H17N5O3/c1-2-10-15-4-6-18(10)7-11(20)19-5-3-9-12(17-8-16-9)13(19)14(21)22/h4,6,8,13H,2-3,5,7H2,1H3,(H,16,17)(H,21,22)
InChIKeyKXHIYYFDVSGYTM-UHFFFAOYSA-N
XLogP0.38
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-ethylimidazol-1-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The IUPAC name of 5-[2-(2-ethylimidazol-1-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid (CID 70771240) is 5-[2-(2-ethylimidazol-1-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-[2-(2-ethylimidazol-1-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The canonical SMILES for 5-[2-(2-ethylimidazol-1-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid is CCc1nccn1CC(=O)N1CCc2[nH]cnc2C1C(=O)O.
What is the InChIKey of 5-[2-(2-ethylimidazol-1-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The InChIKey is KXHIYYFDVSGYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-2-10-15-4-6-18(10)7-11(20)19-5-3-9-12(17-8-16-9)13(19)14(21)22/h4,6,8,13H,2-3,5,7H2,1H3,(H,16,17)(H,21,22).
What are the key properties of 5-[2-(2-ethylimidazol-1-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
5-[2-(2-ethylimidazol-1-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-ethylimidazol-1-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 70771240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).