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

C23H20N6O2 — CID 172521695

IUPAC2-[[(1R)-1-[2-cyano-3-(2-cyanoprop-2-enylamino)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESC=C(C#N)CNc1nc2c([C@@H](C)Nc3ccccc3C(=O)O)cc(C)cc2nc1C#N
InChIInChI=1S/C23H20N6O2/c1-13-8-17(15(3)27-18-7-5-4-6-16(18)23(30)31)21-19(9-13)28-20(11-25)22(29-21)26-12-14(2)10-24/h4-9,15,27H,2,12H2,1,3H3,(H,26,29)(H,30,31)/t15-/m1/s1
InChIKeyUXWGWGUCPNVKDQ-OAHLLOKOSA-N
MW412.45 g/mol
LogP4.17
Rot. Bonds7

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

2-[[(1R)-1-[2-cyano-3-(2-cyanoprop-2-enylamino)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172521695) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-cyano-3-(2-cyanoprop-2-enylamino)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-cyano-3-(2-cyanoprop-2-enylamino)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
PubChem CID172521695
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name2-[[(1R)-1-[2-cyano-3-(2-cyanoprop-2-enylamino)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESC=C(C#N)CNc1nc2c([C@@H](C)Nc3ccccc3C(=O)O)cc(C)cc2nc1C#N
InChIInChI=1S/C23H20N6O2/c1-13-8-17(15(3)27-18-7-5-4-6-16(18)23(30)31)21-19(9-13)28-20(11-25)22(29-21)26-12-14(2)10-24/h4-9,15,27H,2,12H2,1,3H3,(H,26,29)(H,30,31)/t15-/m1/s1
InChIKeyUXWGWGUCPNVKDQ-OAHLLOKOSA-N
XLogP4.17
TPSA134.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172522147
2-[[(1R)-1-(2-cyano-7-methyl-3-pyridin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid
CID 172521216
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-3-(4-cyano-4-methylpiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521492
2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521554
2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid
CID 172521331
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-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521826
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-[[(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-[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-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521852

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-cyano-3-(2-cyanoprop-2-enylamino)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-cyano-3-(2-cyanoprop-2-enylamino)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (CID 172521695) is 2-[[(1R)-1-[2-cyano-3-(2-cyanoprop-2-enylamino)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-cyano-3-(2-cyanoprop-2-enylamino)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-cyano-3-(2-cyanoprop-2-enylamino)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is C=C(C#N)CNc1nc2c([C@@H](C)Nc3ccccc3C(=O)O)cc(C)cc2nc1C#N.
What is the InChIKey of 2-[[(1R)-1-[2-cyano-3-(2-cyanoprop-2-enylamino)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The InChIKey is UXWGWGUCPNVKDQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-13-8-17(15(3)27-18-7-5-4-6-16(18)23(30)31)21-19(9-13)28-20(11-25)22(29-21)26-12-14(2)10-24/h4-9,15,27H,2,12H2,1,3H3,(H,26,29)(H,30,31)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-cyano-3-(2-cyanoprop-2-enylamino)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-cyano-3-(2-cyanoprop-2-enylamino)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 412.45 g/mol, XLogP of 4.17, 7 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-(2-cyanoprop-2-enylamino)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172521695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).