prop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate

C18H18N4O2 — CID 660535

IUPACprop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate
SMILESC=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
InChIInChI=1S/C18H18N4O2/c1-2-11-24-18(23)13(12-19)16-17(22-9-5-6-10-22)21-15-8-4-3-7-14(15)20-16/h2-4,7-8,13H,1,5-6,9-11H2
InChIKeyBKHLWOCEYFKOSA-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.57
Rot. Bonds5

About prop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate

prop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate (PubChem CID 660535) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is prop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate
PubChem CID660535
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Nameprop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate
SMILESC=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
InChIInChI=1S/C18H18N4O2/c1-2-11-24-18(23)13(12-19)16-17(22-9-5-6-10-22)21-15-8-4-3-7-14(15)20-16/h2-4,7-8,13H,1,5-6,9-11H2
InChIKeyBKHLWOCEYFKOSA-UHFFFAOYSA-N
XLogP2.57
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate?
The IUPAC name of prop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate (CID 660535) is prop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate.
What is the SMILES notation for prop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate?
The canonical SMILES for prop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate is C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1.
What is the InChIKey of prop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate?
The InChIKey is BKHLWOCEYFKOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-2-11-24-18(23)13(12-19)16-17(22-9-5-6-10-22)21-15-8-4-3-7-14(15)20-16/h2-4,7-8,13H,1,5-6,9-11H2.
What are the key properties of prop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate?
prop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate has a molecular weight of 322.37 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate is sourced from PubChem (CID 660535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).