6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(5-methyl-1,3-dihydroisoindol-2-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C27H23ClN6O2 — CID 172521350

About 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(5-methyl-1,3-dihydroisoindol-2-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(5-methyl-1,3-dihydroisoindol-2-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521350) has the molecular formula C27H23ClN6O2 and a molecular weight of 498.97 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(5-methyl-1,3-dihydroisoindol-2-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(5-methyl-1,3-dihydroisoindol-2-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172521350
• Molecular Formula: C27H23ClN6O2
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.16
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(5-methyl-1,3-dihydroisoindol-2-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1ccc2c(c1)CN(c1nc3c([C@@H](C)Nc4ccc(Cl)nc4C(=O)O)cc(C)cc3nc1C#N)C2
• InChI: InChI=1S/C27H23ClN6O2/c1-14-4-5-17-12-34(13-18(17)8-14)26-22(11-29)31-21-10-15(2)9-19(24(21)33-26)16(3)30-20-6-7-23(28)32-25(20)27(35)36/h4-10,16,30H,12-13H2,1-3H3,(H,35,36)/t16-/m1/s1
• InChIKey: CIOGMFMTMWJOJH-MRXNPFEDSA-N
• XLogP: 5.56
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(5-methyl-1,3-dihydroisoindol-2-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(5-methyl-1,3-dihydroisoindol-2-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172521350) is 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(5-methyl-1,3-dihydroisoindol-2-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-(5-methyl-1,3-dihydroisoindol-2-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(5-methyl-1,3-dihydroisoindol-2-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1ccc2c(c1)CN(c1nc3c([C@@H](C)Nc4ccc(Cl)nc4C(=O)O)cc(C)cc3nc1C#N)C2.

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

The InChIKey is CIOGMFMTMWJOJH-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H23ClN6O2/c1-14-4-5-17-12-34(13-18(17)8-14)26-22(11-29)31-21-10-15(2)9-19(24(21)33-26)16(3)30-20-6-7-23(28)32-25(20)27(35)36/h4-10,16,30H,12-13H2,1-3H3,(H,35,36)/t16-/m1/s1.

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

6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(5-methyl-1,3-dihydroisoindol-2-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 498.97 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(5-methyl-1,3-dihydroisoindol-2-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).