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

C24H24N4O3 — CID 172521554

IUPAC2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CCOCC3)c(C#N)nc2c1
InChIInChI=1S/C24H24N4O3/c1-14-11-18(15(2)26-19-6-4-3-5-17(19)24(29)30)23-20(12-14)27-21(13-25)22(28-23)16-7-9-31-10-8-16/h3-6,11-12,15-16,26H,7-10H2,1-2H3,(H,29,30)/t15-/m1/s1
InChIKeyCCFXTYPKIDYQSK-OAHLLOKOSA-N
MW416.48 g/mol
LogP4.58
Rot. Bonds5

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

2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172521554) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
PubChem CID172521554
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CCOCC3)c(C#N)nc2c1
InChIInChI=1S/C24H24N4O3/c1-14-11-18(15(2)26-19-6-4-3-5-17(19)24(29)30)23-20(12-14)27-21(13-25)22(28-23)16-7-9-31-10-8-16/h3-6,11-12,15-16,26H,7-10H2,1-2H3,(H,29,30)/t15-/m1/s1
InChIKeyCCFXTYPKIDYQSK-OAHLLOKOSA-N
XLogP4.58
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid
CID 172521331
2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521720
2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid
CID 171520467
6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 172522048
2-[[(1R)-1-(2-cyano-7-methyl-3-pyridin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid
CID 172521216
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
2-[[(1R)-1-[2-cyano-7-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521498
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
2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521608
2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521852
2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methylpyrazol-3-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521431
2-[[(1R)-1-[2-cyano-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521991

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid (CID 172521554) is 2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CCOCC3)c(C#N)nc2c1.
What is the InChIKey of 2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid?
The InChIKey is CCFXTYPKIDYQSK-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-14-11-18(15(2)26-19-6-4-3-5-17(19)24(29)30)23-20(12-14)27-21(13-25)22(28-23)16-7-9-31-10-8-16/h3-6,11-12,15-16,26H,7-10H2,1-2H3,(H,29,30)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 416.48 g/mol, XLogP of 4.58, 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-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172521554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).