2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid

C25H25N5O3 — CID 172521720

About 2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172521720) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
• PubChem CID: 172521720
• Molecular Formula: C25H25N5O3
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.20
• IUPAC Name: 2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CCN(C)C(=O)C3)c(C#N)nc2c1
• InChI: InChI=1S/C25H25N5O3/c1-14-10-18(15(2)27-19-7-5-4-6-17(19)25(32)33)24-20(11-14)28-21(13-26)23(29-24)16-8-9-30(3)22(31)12-16/h4-7,10-11,15-16,27H,8-9,12H2,1-3H3,(H,32,33)/t15-,16?/m1/s1
• InChIKey: QQUNUKINOUINMK-AAFJCEBUSA-N
• XLogP: 4.02
• TPSA: 119.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid?

The IUPAC name of 2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid (CID 172521720) is 2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid.

What is the SMILES notation for 2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid?

The canonical SMILES for 2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CCN(C)C(=O)C3)c(C#N)nc2c1.

What is the InChIKey of 2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid?

The InChIKey is QQUNUKINOUINMK-AAFJCEBUSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-14-10-18(15(2)27-19-7-5-4-6-17(19)25(32)33)24-20(11-14)28-21(13-26)23(29-24)16-8-9-30(3)22(31)12-16/h4-7,10-11,15-16,27H,8-9,12H2,1-3H3,(H,32,33)/t15-,16?/m1/s1.

What are the key properties of 2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid?

2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 443.51 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172521720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).