4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane

C21H25N3O2 — CID 87338682

IUPAC4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane
SMILESc1cc2c(cc1-c1cncc(N3CCN4CCCC(C4)C3)c1)OCCO2
InChIInChI=1S/C21H25N3O2/c1-2-16-14-23(5-1)6-7-24(15-16)19-10-18(12-22-13-19)17-3-4-20-21(11-17)26-9-8-25-20/h3-4,10-13,16H,1-2,5-9,14-15H2
InChIKeyAIABWHRMIFRYLZ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.05
Rot. Bonds2

About 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane

4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane (PubChem CID 87338682) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane.

Molecular Properties

Compound Name4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane
PubChem CID87338682
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane
SMILESc1cc2c(cc1-c1cncc(N3CCN4CCCC(C4)C3)c1)OCCO2
InChIInChI=1S/C21H25N3O2/c1-2-16-14-23(5-1)6-7-24(15-16)19-10-18(12-22-13-19)17-3-4-20-21(11-17)26-9-8-25-20/h3-4,10-13,16H,1-2,5-9,14-15H2
InChIKeyAIABWHRMIFRYLZ-UHFFFAOYSA-N
XLogP3.05
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane with MolForge

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79922701
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride
CID 18986036
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
CID 162691626
1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 117008299
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione
CID 106515242
1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidin-3-amine
CID 126776595
4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.3.2]decane
CID 69316633
2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole
CID 87338709
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
CID 146419445
4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane
CID 10445577

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane?
The IUPAC name of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane (CID 87338682) is 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane.
What is the SMILES notation for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane?
The canonical SMILES for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane is c1cc2c(cc1-c1cncc(N3CCN4CCCC(C4)C3)c1)OCCO2.
What is the InChIKey of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane?
The InChIKey is AIABWHRMIFRYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-2-16-14-23(5-1)6-7-24(15-16)19-10-18(12-22-13-19)17-3-4-20-21(11-17)26-9-8-25-20/h3-4,10-13,16H,1-2,5-9,14-15H2.
What are the key properties of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane?
4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane has a molecular weight of 351.45 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane is sourced from PubChem (CID 87338682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).