6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R)-3-hydroxy-6-azaspiro[3.5]nonan-6-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C26H27ClN6O3 — CID 172522016

About 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R)-3-hydroxy-6-azaspiro[3.5]nonan-6-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R)-3-hydroxy-6-azaspiro[3.5]nonan-6-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172522016) has the molecular formula C26H27ClN6O3 and a molecular weight of 506.99 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R)-3-hydroxy-6-azaspiro[3.5]nonan-6-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R)-3-hydroxy-6-azaspiro[3.5]nonan-6-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172522016
• Molecular Formula: C26H27ClN6O3
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.18
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R)-3-hydroxy-6-azaspiro[3.5]nonan-6-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCCC4(CC[C@H]4O)C3)c(C#N)nc2c1
• InChI: InChI=1S/C26H27ClN6O3/c1-14-10-16(15(2)29-17-4-5-21(27)31-23(17)25(35)36)22-18(11-14)30-19(12-28)24(32-22)33-9-3-7-26(13-33)8-6-20(26)34/h4-5,10-11,15,20,29,34H,3,6-9,13H2,1-2H3,(H,35,36)/t15-,20-,26?/m1/s1
• InChIKey: AVFPVIQOPWATAY-LSJJJEMNSA-N
• XLogP: 4.47
• TPSA: 135.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	4.47
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-[(3R)-3-hydroxy-6-azaspiro[3.5]nonan-6-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R)-3-hydroxy-6-azaspiro[3.5]nonan-6-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172522016) is 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R)-3-hydroxy-6-azaspiro[3.5]nonan-6-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-[(3R)-3-hydroxy-6-azaspiro[3.5]nonan-6-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R)-3-hydroxy-6-azaspiro[3.5]nonan-6-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCCC4(CC[C@H]4O)C3)c(C#N)nc2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R)-3-hydroxy-6-azaspiro[3.5]nonan-6-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is AVFPVIQOPWATAY-LSJJJEMNSA-N. The full InChI is InChI=1S/C26H27ClN6O3/c1-14-10-16(15(2)29-17-4-5-21(27)31-23(17)25(35)36)22-18(11-14)30-19(12-28)24(32-22)33-9-3-7-26(13-33)8-6-20(26)34/h4-5,10-11,15,20,29,34H,3,6-9,13H2,1-2H3,(H,35,36)/t15-,20-,26?/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R)-3-hydroxy-6-azaspiro[3.5]nonan-6-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R)-3-hydroxy-6-azaspiro[3.5]nonan-6-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 506.99 g/mol, XLogP of 4.47, 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-[(3R)-3-hydroxy-6-azaspiro[3.5]nonan-6-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172522016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).