3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

C16H20N2O3 — CID 156608737

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1NC2CCCC1CN(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C16H20N2O3/c19-16-12-2-1-3-13(17-16)9-18(8-12)7-11-4-5-14-15(6-11)21-10-20-14/h4-6,12-13H,1-3,7-10H2,(H,17,19)
InChIKeyLNDSLQPUVGJEFJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.52
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 156608737) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID156608737
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1NC2CCCC1CN(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C16H20N2O3/c19-16-12-2-1-3-13(17-16)9-18(8-12)7-11-4-5-14-15(6-11)21-10-20-14/h4-6,12-13H,1-3,7-10H2,(H,17,19)
InChIKeyLNDSLQPUVGJEFJ-UHFFFAOYSA-N
XLogP1.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
CID 103575187
1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
CID 64953784
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
2-(1,3-benzodioxol-5-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915330
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone
CID 95718895
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride
CID 163328033
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one
CID 30736250
1-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-2-ylpiperidine
CID 63256117
7-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 24735104

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one (CID 156608737) is 3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one is O=C1NC2CCCC1CN(Cc1ccc3c(c1)OCO3)C2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is LNDSLQPUVGJEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-16-12-2-1-3-13(17-16)9-18(8-12)7-11-4-5-14-15(6-11)21-10-20-14/h4-6,12-13H,1-3,7-10H2,(H,17,19).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 288.35 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 156608737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).