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

C25H25ClN6O3 — CID 172521109

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

6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521109) 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-7-methyl-3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172521109
• Molecular Formula: C25H25ClN6O3
• Molecular Weight: 492.97 g/mol
• Exact Mass: 492.17
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCC4(CCO4)CC3)c(C#N)nc2c1
• InChI: InChI=1S/C25H25ClN6O3/c1-14-11-16(15(2)28-17-3-4-20(26)30-22(17)24(33)34)21-18(12-14)29-19(13-27)23(31-21)32-8-5-25(6-9-32)7-10-35-25/h3-4,11-12,15,28H,5-10H2,1-2H3,(H,33,34)/t15-/m1/s1
• InChIKey: KSIHISXPWBAPQM-OAHLLOKOSA-N
• XLogP: 4.49
• TPSA: 124.26 Ų
• H-Bond Donors: 2
• 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	4.49
H-Bond Donors ≤ 5	2
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-7-methyl-3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172521109) is 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCC4(CCO4)CC3)c(C#N)nc2c1.

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

The InChIKey is KSIHISXPWBAPQM-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25ClN6O3/c1-14-11-16(15(2)28-17-3-4-20(26)30-22(17)24(33)34)21-18(12-14)29-19(13-27)23(31-21)32-8-5-25(6-9-32)7-10-35-25/h3-4,11-12,15,28H,5-10H2,1-2H3,(H,33,34)/t15-/m1/s1.

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

6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 492.97 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).