5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile

C18H16ClN5O — CID 172521221

IUPAC5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C)c2[nH]c(=O)c(C#N)nc2c1
InChIInChI=1S/C18H16ClN5O/c1-9-6-12(10(2)21-13-4-5-16(19)22-11(13)3)17-14(7-9)23-15(8-20)18(25)24-17/h4-7,10,21H,1-3H3,(H,24,25)/t10-/m1/s1
InChIKeyYFXVZPXXNJYKQF-SNVBAGLBSA-N
MW353.81 g/mol
LogP3.63
Rot. Bonds3

About 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile

5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile (PubChem CID 172521221) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile.

Molecular Properties

Compound Name5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile
PubChem CID172521221
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC Name5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C)c2[nH]c(=O)c(C#N)nc2c1
InChIInChI=1S/C18H16ClN5O/c1-9-6-12(10(2)21-13-4-5-16(19)22-11(13)3)17-14(7-9)23-15(8-20)18(25)24-17/h4-7,10,21H,1-3H3,(H,24,25)/t10-/m1/s1
InChIKeyYFXVZPXXNJYKQF-SNVBAGLBSA-N
XLogP3.63
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid
CID 172521045
5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile
CID 172521872
6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 172521342
6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid
CID 172521135
6-chloro-3-[[(1R)-1-[2-cyano-3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 172521558
3-[[(1S)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
CID 172521050
3-[[(1R)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
CID 172521675
6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 172522048
6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R,5S)-3,5-difluoropiperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 172522076
6-chloro-3-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 172522088
3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile
CID 169269488
6-chloro-3-[[(1R)-1-[2-cyano-3-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 172521177

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile?
The IUPAC name of 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile (CID 172521221) is 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile.
What is the SMILES notation for 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile?
The canonical SMILES for 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C)c2[nH]c(=O)c(C#N)nc2c1.
What is the InChIKey of 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile?
The InChIKey is YFXVZPXXNJYKQF-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16ClN5O/c1-9-6-12(10(2)21-13-4-5-16(19)22-11(13)3)17-14(7-9)23-15(8-20)18(25)24-17/h4-7,10,21H,1-3H3,(H,24,25)/t10-/m1/s1.
What are the key properties of 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile?
5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile has a molecular weight of 353.81 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-7-methyl-3-oxo-4H-quinoxaline-2-carbonitrile is sourced from PubChem (CID 172521221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).