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

C15H22N4O3S — CID 72887890

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

5-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 72887890) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 5-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
• PubChem CID: 72887890
• Molecular Formula: C15H22N4O3S
• Molecular Weight: 338.43 g/mol
• Exact Mass: 338.14
• IUPAC Name: 5-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
• SMILES: O=C(O)C1Cc2nc[nH]c2CN1C(=O)CSCCN1CCCC1
• InChI: InChI=1S/C15H22N4O3S/c20-14(9-23-6-5-18-3-1-2-4-18)19-8-12-11(16-10-17-12)7-13(19)15(21)22/h10,13H,1-9H2,(H,16,17)(H,21,22)
• InChIKey: HNYDIXZZMMSBFP-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.43
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 72887890) is 5-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

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

The canonical SMILES for 5-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)C1Cc2nc[nH]c2CN1C(=O)CSCCN1CCCC1.

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

The InChIKey is HNYDIXZZMMSBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/c20-14(9-23-6-5-18-3-1-2-4-18)19-8-12-11(16-10-17-12)7-13(19)15(21)22/h10,13H,1-9H2,(H,16,17)(H,21,22).

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

5-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 72887890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).