2-[[(1R)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

C28H29N5O2 — CID 172521902

About 2-[[(1R)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172521902) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[[(1R)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
• PubChem CID: 172521902
• Molecular Formula: C28H29N5O2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.23
• IUPAC Name: 2-[[(1R)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3C4CC5CC(C4)CC3C5)c(C#N)nc2c1
• InChI: InChI=1S/C28H29N5O2/c1-15-7-22(16(2)30-23-6-4-3-5-21(23)28(34)35)26-24(8-15)31-25(14-29)27(32-26)33-19-10-17-9-18(12-19)13-20(33)11-17/h3-8,16-20,30H,9-13H2,1-2H3,(H,34,35)/t16-,17?,18?,19?,20?/m1/s1
• InChIKey: SGAFUSCMGNTVJP-PISSXIKFSA-N
• XLogP: 5.45
• TPSA: 102.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

The IUPAC name of 2-[[(1R)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (CID 172521902) is 2-[[(1R)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

What is the SMILES notation for 2-[[(1R)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

The canonical SMILES for 2-[[(1R)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3C4CC5CC(C4)CC3C5)c(C#N)nc2c1.

What is the InChIKey of 2-[[(1R)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

The InChIKey is SGAFUSCMGNTVJP-PISSXIKFSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-15-7-22(16(2)30-23-6-4-3-5-21(23)28(34)35)26-24(8-15)31-25(14-29)27(32-26)33-19-10-17-9-18(12-19)13-20(33)11-17/h3-8,16-20,30H,9-13H2,1-2H3,(H,34,35)/t16-,17?,18?,19?,20?/m1/s1.

What are the key properties of 2-[[(1R)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

2-[[(1R)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 467.57 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172521902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).