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

C28H27N7O2 — CID 172522100

IUPAC2-[[(1R)-1-[2-cyano-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCN(c4cccnc4)CC3)c(C#N)nc2c1
InChIInChI=1S/C28H27N7O2/c1-18-14-22(19(2)31-23-8-4-3-7-21(23)28(36)37)26-24(15-18)32-25(16-29)27(33-26)35-12-10-34(11-13-35)20-6-5-9-30-17-20/h3-9,14-15,17,19,31H,10-13H2,1-2H3,(H,36,37)/t19-/m1/s1
InChIKeyMWBKDYALBIQZQT-LJQANCHMSA-N
MW493.57 g/mol
LogP4.40
Rot. Bonds6

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

2-[[(1R)-1-[2-cyano-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172522100) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-cyano-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-cyano-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
PubChem CID172522100
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name2-[[(1R)-1-[2-cyano-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCN(c4cccnc4)CC3)c(C#N)nc2c1
InChIInChI=1S/C28H27N7O2/c1-18-14-22(19(2)31-23-8-4-3-7-21(23)28(36)37)26-24(15-18)32-25(16-29)27(33-26)35-12-10-34(11-13-35)20-6-5-9-30-17-20/h3-9,14-15,17,19,31H,10-13H2,1-2H3,(H,36,37)/t19-/m1/s1
InChIKeyMWBKDYALBIQZQT-LJQANCHMSA-N
XLogP4.40
TPSA118.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521446
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-(4-cyano-4-methylpiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521492
2-[[(1R)-1-[2-cyano-7-methyl-3-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521943
2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521923
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-(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-(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-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521826
2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521293
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-cyano-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-cyano-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid (CID 172522100) is 2-[[(1R)-1-[2-cyano-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-cyano-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-cyano-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCN(c4cccnc4)CC3)c(C#N)nc2c1.
What is the InChIKey of 2-[[(1R)-1-[2-cyano-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid?
The InChIKey is MWBKDYALBIQZQT-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-18-14-22(19(2)31-23-8-4-3-7-21(23)28(36)37)26-24(15-18)32-25(16-29)27(33-26)35-12-10-34(11-13-35)20-6-5-9-30-17-20/h3-9,14-15,17,19,31H,10-13H2,1-2H3,(H,36,37)/t19-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-cyano-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-cyano-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 493.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-cyano-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172522100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).