(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate

C25H26ClN3O4 — CID 3720581

IUPAC(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate
SMILESCC(OC(=O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)C(=O)N1CCCC1
InChIInChI=1S/C25H26ClN3O4/c1-17(24(31)28-13-5-6-14-28)33-23(30)12-10-20-25(32)29(16-18-7-3-2-4-8-18)22-11-9-19(26)15-21(22)27-20/h2-4,7-9,11,15,17H,5-6,10,12-14,16H2,1H3
InChIKeyOJZRRRBHDDKAAZ-UHFFFAOYSA-N
MW467.95 g/mol
LogP3.58
Rot. Bonds7

About (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate (PubChem CID 3720581) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate.

Molecular Properties

Compound Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate
PubChem CID3720581
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate
SMILESCC(OC(=O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)C(=O)N1CCCC1
InChIInChI=1S/C25H26ClN3O4/c1-17(24(31)28-13-5-6-14-28)33-23(30)12-10-20-25(32)29(16-18-7-3-2-4-8-18)22-11-9-19(26)15-21(22)27-20/h2-4,7-9,11,15,17H,5-6,10,12-14,16H2,1H3
InChIKeyOJZRRRBHDDKAAZ-UHFFFAOYSA-N
XLogP3.58
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 55420742
3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide
CID 41113355
1-benzyl-6-chloro-3-(2,2,2-trifluoroethyl)quinoxalin-2-one
CID 134851273
(3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
CID 3940799
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate
CID 55307216
[2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
CID 3444662
1-[2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylpropanoyl]imidazolidin-2-one
CID 42893462
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 46672328
1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 119903896
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 9064863
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate
CID 51465991
N-benzyl-2-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)oxy-N-propan-2-ylacetamide
CID 20994850

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate?
The IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate (CID 3720581) is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate.
What is the SMILES notation for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate?
The canonical SMILES for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate is CC(OC(=O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)C(=O)N1CCCC1.
What is the InChIKey of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate?
The InChIKey is OJZRRRBHDDKAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-17(24(31)28-13-5-6-14-28)33-23(30)12-10-20-25(32)29(16-18-7-3-2-4-8-18)22-11-9-19(26)15-21(22)27-20/h2-4,7-9,11,15,17H,5-6,10,12-14,16H2,1H3.
What are the key properties of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate?
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate has a molecular weight of 467.95 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate is sourced from PubChem (CID 3720581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).