3-(1,3-benzodioxol-5-yl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C19H20N4O3 — CID 171137027

IUPAC3-(1,3-benzodioxol-5-yl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N1C2CCC1CC(n1ccnn1)C2
InChIInChI=1S/C19H20N4O3/c24-19(6-2-13-1-5-17-18(9-13)26-12-25-17)23-14-3-4-15(23)11-16(10-14)22-8-7-20-21-22/h1-2,5-9,14-16H,3-4,10-12H2
InChIKeyKJEXJFOOYKWPRO-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.41
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 171137027) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID171137027
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N1C2CCC1CC(n1ccnn1)C2
InChIInChI=1S/C19H20N4O3/c24-19(6-2-13-1-5-17-18(9-13)26-12-25-17)23-14-3-4-15(23)11-16(10-14)22-8-7-20-21-22/h1-2,5-9,14-16H,3-4,10-12H2
InChIKeyKJEXJFOOYKWPRO-UHFFFAOYSA-N
XLogP2.41
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 98193895
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 29056887
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]morpholine-3,5-dione
CID 131703185
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
3-(1,3-benzodioxol-5-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76903603
1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]pyrrolidin-2-one
CID 71782909
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 90616321
1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
CID 91629996

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 171137027) is 3-(1,3-benzodioxol-5-yl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is O=C(C=Cc1ccc2c(c1)OCO2)N1C2CCC1CC(n1ccnn1)C2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is KJEXJFOOYKWPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c24-19(6-2-13-1-5-17-18(9-13)26-12-25-17)23-14-3-4-15(23)11-16(10-14)22-8-7-20-21-22/h1-2,5-9,14-16H,3-4,10-12H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
3-(1,3-benzodioxol-5-yl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 352.39 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 171137027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).