2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

C26H27N5O3 — CID 172521451

About 2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172521451) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
• PubChem CID: 172521451
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: 2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CC4CCC(C3)C4O)c(C#N)nc2c1
• InChI: InChI=1S/C26H27N5O3/c1-14-9-19(15(2)28-20-6-4-3-5-18(20)26(33)34)23-21(10-14)29-22(11-27)25(30-23)31-12-16-7-8-17(13-31)24(16)32/h3-6,9-10,15-17,24,28,32H,7-8,12-13H2,1-2H3,(H,33,34)/t15-,16?,17?,24?/m1/s1
• InChIKey: RVBDAXIEPXYUFP-KCXDZBHJSA-N
• XLogP: 3.89
• TPSA: 122.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

The IUPAC name of 2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (CID 172521451) is 2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

What is the SMILES notation for 2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

The canonical SMILES for 2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CC4CCC(C3)C4O)c(C#N)nc2c1.

What is the InChIKey of 2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

The InChIKey is RVBDAXIEPXYUFP-KCXDZBHJSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-14-9-19(15(2)28-20-6-4-3-5-18(20)26(33)34)23-21(10-14)29-22(11-27)25(30-23)31-12-16-7-8-17(13-31)24(16)32/h3-6,9-10,15-17,24,28,32H,7-8,12-13H2,1-2H3,(H,33,34)/t15-,16?,17?,24?/m1/s1.

What are the key properties of 2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 457.53 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172521451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).