5-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

C16H15N3O5 — CID 72911823

About 5-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

5-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 72911823) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
• PubChem CID: 72911823
• Molecular Formula: C16H15N3O5
• Molecular Weight: 329.31 g/mol
• Exact Mass: 329.10
• IUPAC Name: 5-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
• SMILES: O=C(O)C1Cc2nc[nH]c2CN1C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H15N3O5/c20-15(4-9-1-2-13-14(3-9)24-8-23-13)19-6-11-10(17-7-18-11)5-12(19)16(21)22/h1-3,7,12H,4-6,8H2,(H,17,18)(H,21,22)
• InChIKey: IBZZYJNKRTZCKA-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.31
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?

The IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 72911823) is 5-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?

The canonical SMILES for 5-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)C1Cc2nc[nH]c2CN1C(=O)Cc1ccc2c(c1)OCO2.

What is the InChIKey of 5-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?

The InChIKey is IBZZYJNKRTZCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c20-15(4-9-1-2-13-14(3-9)24-8-23-13)19-6-11-10(17-7-18-11)5-12(19)16(21)22/h1-3,7,12H,4-6,8H2,(H,17,18)(H,21,22).

What are the key properties of 5-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?

5-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 329.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 72911823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).