3-(1,3-benzodioxol-5-yl)-1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propan-1-one

C17H18BrN3O3 — CID 112536240

IUPAC3-(1,3-benzodioxol-5-yl)-1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propan-1-one
SMILESCn1c(Br)nc2c1CN(C(=O)CCc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C17H18BrN3O3/c1-20-13-9-21(7-6-12(13)19-17(20)18)16(22)5-3-11-2-4-14-15(8-11)24-10-23-14/h2,4,8H,3,5-7,9-10H2,1H3
InChIKeyDVXLRJCXMNGOAG-UHFFFAOYSA-N
MW392.25 g/mol
LogP2.43
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propan-1-one

3-(1,3-benzodioxol-5-yl)-1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propan-1-one (PubChem CID 112536240) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propan-1-one
PubChem CID112536240
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propan-1-one
SMILESCn1c(Br)nc2c1CN(C(=O)CCc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C17H18BrN3O3/c1-20-13-9-21(7-6-12(13)19-17(20)18)16(22)5-3-11-2-4-14-15(8-11)24-10-23-14/h2,4,8H,3,5-7,9-10H2,1H3
InChIKeyDVXLRJCXMNGOAG-UHFFFAOYSA-N
XLogP2.43
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374
1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-2-(3-chlorophenyl)ethanone
CID 112536197
1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-3-morpholin-4-ylpropan-1-one
CID 112536171
1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-2-(2-methylphenyl)ethanone
CID 112536199
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one
CID 56746185
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 110419876
3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
CID 77088462
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
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3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propan-1-one (CID 112536240) is 3-(1,3-benzodioxol-5-yl)-1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propan-1-one is Cn1c(Br)nc2c1CN(C(=O)CCc1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propan-1-one?
The InChIKey is DVXLRJCXMNGOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-20-13-9-21(7-6-12(13)19-17(20)18)16(22)5-3-11-2-4-14-15(8-11)24-10-23-14/h2,4,8H,3,5-7,9-10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propan-1-one has a molecular weight of 392.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 112536240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).