6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one

C22H19N5O4 — CID 118690760

IUPAC6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one
SMILESO=c1cc(N2CCOCC2)[nH]c2ccc(-c3cn(-c4ccc5c(c4)OCO5)nn3)cc12
InChIInChI=1S/C22H19N5O4/c28-19-11-22(26-5-7-29-8-6-26)23-17-3-1-14(9-16(17)19)18-12-27(25-24-18)15-2-4-20-21(10-15)31-13-30-20/h1-4,9-12H,5-8,13H2,(H,23,28)
InChIKeyIKAKJALYNJCABH-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.34
Rot. Bonds3

About 6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one

6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one (PubChem CID 118690760) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one
PubChem CID118690760
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one
SMILESO=c1cc(N2CCOCC2)[nH]c2ccc(-c3cn(-c4ccc5c(c4)OCO5)nn3)cc12
InChIInChI=1S/C22H19N5O4/c28-19-11-22(26-5-7-29-8-6-26)23-17-3-1-14(9-16(17)19)18-12-27(25-24-18)15-2-4-20-21(10-15)31-13-30-20/h1-4,9-12H,5-8,13H2,(H,23,28)
InChIKeyIKAKJALYNJCABH-UHFFFAOYSA-N
XLogP2.34
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one?
The IUPAC name of 6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one (CID 118690760) is 6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one.
What is the SMILES notation for 6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one?
The canonical SMILES for 6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one is O=c1cc(N2CCOCC2)[nH]c2ccc(-c3cn(-c4ccc5c(c4)OCO5)nn3)cc12.
What is the InChIKey of 6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one?
The InChIKey is IKAKJALYNJCABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c28-19-11-22(26-5-7-29-8-6-26)23-17-3-1-14(9-16(17)19)18-12-27(25-24-18)15-2-4-20-21(10-15)31-13-30-20/h1-4,9-12H,5-8,13H2,(H,23,28).
What are the key properties of 6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one?
6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one has a molecular weight of 417.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one is sourced from PubChem (CID 118690760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).