[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone

C20H17N3O3 — CID 95286366

IUPAC[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
SMILESO=C(c1cnc2ccccc2n1)N1CCC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N3O3/c24-20(16-11-21-14-4-1-2-5-15(14)22-16)23-9-3-6-17(23)13-7-8-18-19(10-13)26-12-25-18/h1-2,4-5,7-8,10-11,17H,3,6,9,12H2/t17-/m0/s1
InChIKeyWRPYYPHXPJGZPR-KRWDZBQOSA-N
MW347.37 g/mol
LogP3.34
Rot. Bonds2

About [(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone

[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone (PubChem CID 95286366) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is [(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone.

Molecular Properties

Compound Name[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
PubChem CID95286366
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
SMILESO=C(c1cnc2ccccc2n1)N1CCC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N3O3/c24-20(16-11-21-14-4-1-2-5-15(14)22-16)23-9-3-6-17(23)13-7-8-18-19(10-13)26-12-25-18/h1-2,4-5,7-8,10-11,17H,3,6,9,12H2/t17-/m0/s1
InChIKeyWRPYYPHXPJGZPR-KRWDZBQOSA-N
XLogP3.34
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 51253826
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 30545726
[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 91782819
cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125151627
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 79029003
(5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95336778
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149796
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95142953
[2-(aminomethyl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 103807500
[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 119049705
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 154750172
phenyl-[(2R)-2-quinolin-3-ylpyrrolidin-1-yl]methanone
CID 124500188

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone?
The IUPAC name of [(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone (CID 95286366) is [(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone.
What is the SMILES notation for [(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone?
The canonical SMILES for [(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone is O=C(c1cnc2ccccc2n1)N1CCC[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone?
The InChIKey is WRPYYPHXPJGZPR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17N3O3/c24-20(16-11-21-14-4-1-2-5-15(14)22-16)23-9-3-6-17(23)13-7-8-18-19(10-13)26-12-25-18/h1-2,4-5,7-8,10-11,17H,3,6,9,12H2/t17-/m0/s1.
What are the key properties of [(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone?
[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone has a molecular weight of 347.37 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone is sourced from PubChem (CID 95286366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).