2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine

C22H22N4O — CID 46947452

IUPAC2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine
SMILESCN1CCC[C@H]1COc1nc2ccc(N)cc2nc1C#Cc1ccccc1
InChIInChI=1S/C22H22N4O/c1-26-13-5-8-18(26)15-27-22-20(11-9-16-6-3-2-4-7-16)24-21-14-17(23)10-12-19(21)25-22/h2-4,6-7,10,12,14,18H,5,8,13,15,23H2,1H3/t18-/m0/s1
InChIKeyAIPRBOBDHFUMQO-SFHVURJKSA-N
MW358.45 g/mol
LogP3.08
Rot. Bonds3

About 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine

2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine (PubChem CID 46947452) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine.

Molecular Properties

Compound Name2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine
PubChem CID46947452
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine
SMILESCN1CCC[C@H]1COc1nc2ccc(N)cc2nc1C#Cc1ccccc1
InChIInChI=1S/C22H22N4O/c1-26-13-5-8-18(26)15-27-22-20(11-9-16-6-3-2-4-7-16)24-21-14-17(23)10-12-19(21)25-22/h2-4,6-7,10,12,14,18H,5,8,13,15,23H2,1H3/t18-/m0/s1
InChIKeyAIPRBOBDHFUMQO-SFHVURJKSA-N
XLogP3.08
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine?
The IUPAC name of 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine (CID 46947452) is 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine.
What is the SMILES notation for 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine?
The canonical SMILES for 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine is CN1CCC[C@H]1COc1nc2ccc(N)cc2nc1C#Cc1ccccc1.
What is the InChIKey of 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine?
The InChIKey is AIPRBOBDHFUMQO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N4O/c1-26-13-5-8-18(26)15-27-22-20(11-9-16-6-3-2-4-7-16)24-21-14-17(23)10-12-19(21)25-22/h2-4,6-7,10,12,14,18H,5,8,13,15,23H2,1H3/t18-/m0/s1.
What are the key properties of 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine?
2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine has a molecular weight of 358.45 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine is sourced from PubChem (CID 46947452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).