2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

C24H25N5O3 — CID 172521826

IUPAC2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESCOC1(C)CN(c2nc3c([C@@H](C)Nc4ccccc4C(=O)O)cc(C)cc3nc2C#N)C1
InChIInChI=1S/C24H25N5O3/c1-14-9-17(15(2)26-18-8-6-5-7-16(18)23(30)31)21-19(10-14)27-20(11-25)22(28-21)29-12-24(3,13-29)32-4/h5-10,15,26H,12-13H2,1-4H3,(H,30,31)/t15-/m1/s1
InChIKeyBYLPFNJFWBZFAZ-OAHLLOKOSA-N
MW431.50 g/mol
LogP3.91
Rot. Bonds6

About 2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172521826) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
PubChem CID172521826
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESCOC1(C)CN(c2nc3c([C@@H](C)Nc4ccccc4C(=O)O)cc(C)cc3nc2C#N)C1
InChIInChI=1S/C24H25N5O3/c1-14-9-17(15(2)26-18-8-6-5-7-16(18)23(30)31)21-19(10-14)27-20(11-25)22(28-21)29-12-24(3,13-29)32-4/h5-10,15,26H,12-13H2,1-4H3,(H,30,31)/t15-/m1/s1
InChIKeyBYLPFNJFWBZFAZ-OAHLLOKOSA-N
XLogP3.91
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

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-3-(4-cyano-4-methylpiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521492
2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521608
2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid
CID 172521604
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-(2,2,3,3-tetrafluoro-6-azaspiro[3.4]octan-6-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521879
2-[[(1R)-1-[2-cyano-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521701
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-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521393
2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521702
2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521923
2-[[(1R)-1-[2-cyano-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172522100

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (CID 172521826) is 2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is COC1(C)CN(c2nc3c([C@@H](C)Nc4ccccc4C(=O)O)cc(C)cc3nc2C#N)C1.
What is the InChIKey of 2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The InChIKey is BYLPFNJFWBZFAZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-14-9-17(15(2)26-18-8-6-5-7-16(18)23(30)31)21-19(10-14)27-20(11-25)22(28-21)29-12-24(3,13-29)32-4/h5-10,15,26H,12-13H2,1-4H3,(H,30,31)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 431.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172521826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).