6-chloro-3-[[(1R)-1-[2-cyano-3-(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C25H25ClN6O3 — CID 172521412

About 6-chloro-3-[[(1R)-1-[2-cyano-3-(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-cyano-3-(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521412) has the molecular formula C25H25ClN6O3 and a molecular weight of 492.97 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-3-(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172521412
• Molecular Formula: C25H25ClN6O3
• Molecular Weight: 492.97 g/mol
• Exact Mass: 492.17
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CC4CCC3CC4O)c(C#N)nc2c1
• InChI: InChI=1S/C25H25ClN6O3/c1-12-7-16(13(2)28-17-5-6-21(26)30-23(17)25(34)35)22-18(8-12)29-19(10-27)24(31-22)32-11-14-3-4-15(32)9-20(14)33/h5-8,13-15,20,28,33H,3-4,9,11H2,1-2H3,(H,34,35)/t13-,14?,15?,20?/m1/s1
• InChIKey: YPSXLYMJYBKRRM-HIXHZGSFSA-N
• XLogP: 4.08
• TPSA: 135.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.97
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172521412) is 6-chloro-3-[[(1R)-1-[2-cyano-3-(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-cyano-3-(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-3-(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CC4CCC3CC4O)c(C#N)nc2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-cyano-3-(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is YPSXLYMJYBKRRM-HIXHZGSFSA-N. The full InChI is InChI=1S/C25H25ClN6O3/c1-12-7-16(13(2)28-17-5-6-21(26)30-23(17)25(34)35)22-18(8-12)29-19(10-27)24(31-22)32-11-14-3-4-15(32)9-20(14)33/h5-8,13-15,20,28,33H,3-4,9,11H2,1-2H3,(H,34,35)/t13-,14?,15?,20?/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-cyano-3-(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-cyano-3-(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 492.97 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-cyano-3-(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).