3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile

C22H21Cl2N5O — CID 171505436

IUPAC3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile
SMILESCN(CCO)C1CCN(c2nc3cc(Cl)c(Cl)cc3nc2-c2cccc(C#N)c2)C1
InChIInChI=1S/C22H21Cl2N5O/c1-28(7-8-30)16-5-6-29(13-16)22-21(15-4-2-3-14(9-15)12-25)26-19-10-17(23)18(24)11-20(19)27-22/h2-4,9-11,16,30H,5-8,13H2,1H3
InChIKeyNJEULFXXKLANHV-UHFFFAOYSA-N
MW442.35 g/mol
LogP3.98
Rot. Bonds5

About 3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile

3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile (PubChem CID 171505436) has the molecular formula C22H21Cl2N5O and a molecular weight of 442.35 g/mol. Its IUPAC name is 3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile
PubChem CID171505436
Molecular FormulaC22H21Cl2N5O
Molecular Weight442.35 g/mol
Exact Mass441.11
IUPAC Name3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile
SMILESCN(CCO)C1CCN(c2nc3cc(Cl)c(Cl)cc3nc2-c2cccc(C#N)c2)C1
InChIInChI=1S/C22H21Cl2N5O/c1-28(7-8-30)16-5-6-29(13-16)22-21(15-4-2-3-14(9-15)12-25)26-19-10-17(23)18(24)11-20(19)27-22/h2-4,9-11,16,30H,5-8,13H2,1H3
InChIKeyNJEULFXXKLANHV-UHFFFAOYSA-N
XLogP3.98
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile?
The IUPAC name of 3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile (CID 171505436) is 3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile.
What is the SMILES notation for 3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile?
The canonical SMILES for 3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile is CN(CCO)C1CCN(c2nc3cc(Cl)c(Cl)cc3nc2-c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile?
The InChIKey is NJEULFXXKLANHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O/c1-28(7-8-30)16-5-6-29(13-16)22-21(15-4-2-3-14(9-15)12-25)26-19-10-17(23)18(24)11-20(19)27-22/h2-4,9-11,16,30H,5-8,13H2,1H3.
What are the key properties of 3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile?
3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile has a molecular weight of 442.35 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile is sourced from PubChem (CID 171505436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).