(4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate

C22H17N5O3 — CID 4797619

IUPAC(4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate
SMILESCn1ccnc1-c1nc2ccccc2n(CC(=O)OCc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C22H17N5O3/c1-26-11-10-24-21(26)20-22(29)27(18-5-3-2-4-17(18)25-20)13-19(28)30-14-16-8-6-15(12-23)7-9-16/h2-11H,13-14H2,1H3
InChIKeyYGVNOSDXDFJFJR-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.41
Rot. Bonds5

About (4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate

(4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate (PubChem CID 4797619) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate
PubChem CID4797619
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name(4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate
SMILESCn1ccnc1-c1nc2ccccc2n(CC(=O)OCc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C22H17N5O3/c1-26-11-10-24-21(26)20-22(29)27(18-5-3-2-4-17(18)25-20)13-19(28)30-14-16-8-6-15(12-23)7-9-16/h2-11H,13-14H2,1H3
InChIKeyYGVNOSDXDFJFJR-UHFFFAOYSA-N
XLogP2.41
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate?
The IUPAC name of (4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate (CID 4797619) is (4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate?
The canonical SMILES for (4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate is Cn1ccnc1-c1nc2ccccc2n(CC(=O)OCc2ccc(C#N)cc2)c1=O.
What is the InChIKey of (4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate?
The InChIKey is YGVNOSDXDFJFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c1-26-11-10-24-21(26)20-22(29)27(18-5-3-2-4-17(18)25-20)13-19(28)30-14-16-8-6-15(12-23)7-9-16/h2-11H,13-14H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate?
(4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate has a molecular weight of 399.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate is sourced from PubChem (CID 4797619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).