benzyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate

C22H20N4O3 — CID 662959

IUPACbenzyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate
SMILESN#CC(C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1
InChIInChI=1S/C22H20N4O3/c23-14-17(22(27)29-15-16-6-2-1-3-7-16)20-21(26-10-12-28-13-11-26)25-19-9-5-4-8-18(19)24-20/h1-9,17H,10-13,15H2
InChIKeyDWYOSQVMTRPGDQ-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.82
Rot. Bonds5

About benzyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate

benzyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate (PubChem CID 662959) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is benzyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate
PubChem CID662959
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Namebenzyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate
SMILESN#CC(C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1
InChIInChI=1S/C22H20N4O3/c23-14-17(22(27)29-15-16-6-2-1-3-7-16)20-21(26-10-12-28-13-11-26)25-19-9-5-4-8-18(19)24-20/h1-9,17H,10-13,15H2
InChIKeyDWYOSQVMTRPGDQ-UHFFFAOYSA-N
XLogP2.82
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate?
The IUPAC name of benzyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate (CID 662959) is benzyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate.
What is the SMILES notation for benzyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate?
The canonical SMILES for benzyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate is N#CC(C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1.
What is the InChIKey of benzyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate?
The InChIKey is DWYOSQVMTRPGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c23-14-17(22(27)29-15-16-6-2-1-3-7-16)20-21(26-10-12-28-13-11-26)25-19-9-5-4-8-18(19)24-20/h1-9,17H,10-13,15H2.
What are the key properties of benzyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate?
benzyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate has a molecular weight of 388.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate is sourced from PubChem (CID 662959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).