1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one

C21H19BrN2O3 — CID 56555666

IUPAC1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one
SMILESO=c1ccn(CN2CCCC2c2ccc3c(c2)OCO3)c2c(Br)cccc12
InChIInChI=1S/C21H19BrN2O3/c22-16-4-1-3-15-18(25)8-10-24(21(15)16)12-23-9-2-5-17(23)14-6-7-19-20(11-14)27-13-26-19/h1,3-4,6-8,10-11,17H,2,5,9,12-13H2
InChIKeyYQJYXYMIIIMVCH-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.29
Rot. Bonds3

About 1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one

1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one (PubChem CID 56555666) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is 1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one.

Molecular Properties

Compound Name1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one
PubChem CID56555666
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one
SMILESO=c1ccn(CN2CCCC2c2ccc3c(c2)OCO3)c2c(Br)cccc12
InChIInChI=1S/C21H19BrN2O3/c22-16-4-1-3-15-18(25)8-10-24(21(15)16)12-23-9-2-5-17(23)14-6-7-19-20(11-14)27-13-26-19/h1,3-4,6-8,10-11,17H,2,5,9,12-13H2
InChIKeyYQJYXYMIIIMVCH-UHFFFAOYSA-N
XLogP4.29
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one
CID 56555826
2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one
CID 95146466
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9444757
(2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine
CID 100751209
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9434621
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
3-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 95300893
5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one
CID 146419625
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile
CID 47014860
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 40846595
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9445401
3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981524

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one?
The IUPAC name of 1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one (CID 56555666) is 1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one.
What is the SMILES notation for 1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one?
The canonical SMILES for 1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one is O=c1ccn(CN2CCCC2c2ccc3c(c2)OCO3)c2c(Br)cccc12.
What is the InChIKey of 1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one?
The InChIKey is YQJYXYMIIIMVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c22-16-4-1-3-15-18(25)8-10-24(21(15)16)12-23-9-2-5-17(23)14-6-7-19-20(11-14)27-13-26-19/h1,3-4,6-8,10-11,17H,2,5,9,12-13H2.
What are the key properties of 1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one?
1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one has a molecular weight of 427.30 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one is sourced from PubChem (CID 56555666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).