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

C26H25N7O2 — CID 172521943

IUPAC2-[[(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
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCc4nccn4CC3)c(C#N)nc2c1
InChIInChI=1S/C26H25N7O2/c1-16-13-19(17(2)29-20-6-4-3-5-18(20)26(34)35)24-21(14-16)30-22(15-27)25(31-24)33-9-7-23-28-8-10-32(23)11-12-33/h3-6,8,10,13-14,17,29H,7,9,11-12H2,1-2H3,(H,34,35)/t17-/m1/s1
InChIKeyGDNRJNWTHKMFJE-QGZVFWFLSA-N
MW467.53 g/mol
LogP3.94
Rot. Bonds5

About 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

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 (PubChem CID 172521943) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID172521943
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name2-[[(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
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCc4nccn4CC3)c(C#N)nc2c1
InChIInChI=1S/C26H25N7O2/c1-16-13-19(17(2)29-20-6-4-3-5-18(20)26(34)35)24-21(14-16)30-22(15-27)25(31-24)33-9-7-23-28-8-10-32(23)11-12-33/h3-6,8,10,13-14,17,29H,7,9,11-12H2,1-2H3,(H,34,35)/t17-/m1/s1
InChIKeyGDNRJNWTHKMFJE-QGZVFWFLSA-N
XLogP3.94
TPSA119.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172522100
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-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172522027
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-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521826
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-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521446
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-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521991

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCc4nccn4CC3)c(C#N)nc2c1.
What is the InChIKey of 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?
The InChIKey is GDNRJNWTHKMFJE-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-16-13-19(17(2)29-20-6-4-3-5-18(20)26(34)35)24-21(14-16)30-22(15-27)25(31-24)33-9-7-23-28-8-10-32(23)11-12-33/h3-6,8,10,13-14,17,29H,7,9,11-12H2,1-2H3,(H,34,35)/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 467.53 g/mol, XLogP of 3.94, 5 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-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172521943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).