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

C24H25N5O2 — CID 172521331

IUPAC2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CCNCC3)c(C#N)nc2c1
InChIInChI=1S/C24H25N5O2/c1-14-11-18(15(2)27-19-6-4-3-5-17(19)24(30)31)23-20(12-14)28-21(13-25)22(29-23)16-7-9-26-10-8-16/h3-6,11-12,15-16,26-27H,7-10H2,1-2H3,(H,30,31)/t15-/m1/s1
InChIKeyJLGRIMYQFURLJH-OAHLLOKOSA-N
MW415.50 g/mol
LogP4.15
Rot. Bonds5

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

2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid (PubChem CID 172521331) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid
PubChem CID172521331
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CCNCC3)c(C#N)nc2c1
InChIInChI=1S/C24H25N5O2/c1-14-11-18(15(2)27-19-6-4-3-5-17(19)24(30)31)23-20(12-14)28-21(13-25)22(29-23)16-7-9-26-10-8-16/h3-6,11-12,15-16,26-27H,7-10H2,1-2H3,(H,30,31)/t15-/m1/s1
InChIKeyJLGRIMYQFURLJH-OAHLLOKOSA-N
XLogP4.15
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Endophenazine A
CID 10039975
6-(3-Methyl-2-butenyl)-1-phenazinecarboxylic acid
CID 134938
11-[[[2-(Dimethylamino)ethyl]amino]carbonyl]benzo[a]phenazine-4-carboxylic acid
CID 10300712
3-[(1S)-1-(6-carboxyphenazin-1-yl)ethyl]-6-[(1R)-1-hydroxyethyl]phenazine-1-carboxylic acid
CID 168290847
8-[(1R)-1-(6-carboxyphenazin-1-yl)ethyl]-6-[(1R)-1-hydroxyethyl]phenazine-1-carboxylic acid
CID 168293966
2-(4-Fluorophenyl)-3-(1,2,3,4-tetrahydroquinolin-2-yl)quinoxaline-6-carboxylic acid
CID 68296301
5-[3-(3-cyanophenyl)-7-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
CID 89895628
5-[3-(3-Cyanophenyl)-7-[1-(4-fluorophenyl)ethylcarbamoyl]quinoxalin-2-yl]pentanoic acid
CID 89895629
2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid
CID 141344557
2-(4-Fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid
CID 141344752
2-(4-Fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoline-6-carboxylic acid
CID 141344825
3-(Butan-2-ylamino)-2-(4-fluorophenyl)quinoline-6-carboxylic acid
CID 141344839

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid (CID 172521331) is 2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CCNCC3)c(C#N)nc2c1.
What is the InChIKey of 2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid?
The InChIKey is JLGRIMYQFURLJH-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-14-11-18(15(2)27-19-6-4-3-5-17(19)24(30)31)23-20(12-14)28-21(13-25)22(29-23)16-7-9-26-10-8-16/h3-6,11-12,15-16,26-27H,7-10H2,1-2H3,(H,30,31)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid?
2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid has a molecular weight of 415.50 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 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-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid is sourced from PubChem (CID 172521331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).