3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide

C24H20N4O4 — CID 55763202

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCCO2)Nc1cccc(Cn2nc3ccccn3c2=O)c1
InChIInChI=1S/C24H20N4O4/c29-23(10-8-17-7-9-20-21(15-17)32-13-12-31-20)25-19-5-3-4-18(14-19)16-28-24(30)27-11-2-1-6-22(27)26-28/h1-11,14-15H,12-13,16H2,(H,25,29)
InChIKeyVSQKYUGMVPKBMC-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.97
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide (PubChem CID 55763202) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide
PubChem CID55763202
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCCO2)Nc1cccc(Cn2nc3ccccn3c2=O)c1
InChIInChI=1S/C24H20N4O4/c29-23(10-8-17-7-9-20-21(15-17)32-13-12-31-20)25-19-5-3-4-18(14-19)16-28-24(30)27-11-2-1-6-22(27)26-28/h1-11,14-15H,12-13,16H2,(H,25,29)
InChIKeyVSQKYUGMVPKBMC-UHFFFAOYSA-N
XLogP2.97
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide (CID 55763202) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCCO2)Nc1cccc(Cn2nc3ccccn3c2=O)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is VSQKYUGMVPKBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c29-23(10-8-17-7-9-20-21(15-17)32-13-12-31-20)25-19-5-3-4-18(14-19)16-28-24(30)27-11-2-1-6-22(27)26-28/h1-11,14-15H,12-13,16H2,(H,25,29).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 428.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 55763202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).