2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

C28H30N6O3 — CID 172521923

IUPAC2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCN(C(=O)CC4CC4)CC3)c(C#N)nc2c1
InChIInChI=1S/C28H30N6O3/c1-17-13-21(18(2)30-22-6-4-3-5-20(22)28(36)37)26-23(14-17)31-24(16-29)27(32-26)34-11-9-33(10-12-34)25(35)15-19-7-8-19/h3-6,13-14,18-19,30H,7-12,15H2,1-2H3,(H,36,37)/t18-/m1/s1
InChIKeyLQFBYLJCTOKMMH-GOSISDBHSA-N
MW498.59 g/mol
LogP4.13
Rot. Bonds7

About 2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172521923) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
PubChem CID172521923
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCN(C(=O)CC4CC4)CC3)c(C#N)nc2c1
InChIInChI=1S/C28H30N6O3/c1-17-13-21(18(2)30-22-6-4-3-5-20(22)28(36)37)26-23(14-17)31-24(16-29)27(32-26)34-11-9-33(10-12-34)25(35)15-19-7-8-19/h3-6,13-14,18-19,30H,7-12,15H2,1-2H3,(H,36,37)/t18-/m1/s1
InChIKeyLQFBYLJCTOKMMH-GOSISDBHSA-N
XLogP4.13
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-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-[[(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-(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-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521702
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-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172522100
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-(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-(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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (CID 172521923) is 2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCN(C(=O)CC4CC4)CC3)c(C#N)nc2c1.
What is the InChIKey of 2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The InChIKey is LQFBYLJCTOKMMH-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-17-13-21(18(2)30-22-6-4-3-5-20(22)28(36)37)26-23(14-17)31-24(16-29)27(32-26)34-11-9-33(10-12-34)25(35)15-19-7-8-19/h3-6,13-14,18-19,30H,7-12,15H2,1-2H3,(H,36,37)/t18-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 498.59 g/mol, XLogP of 4.13, 7 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-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172521923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).