4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H22N6O2 — CID 127410058

IUPAC4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(CN3C4CCC3CC(=O)NC4)nnc12
InChIInChI=1S/C19H22N6O2/c1-2-23-18(27)14-5-3-4-6-15(14)25-16(21-22-19(23)25)11-24-12-7-8-13(24)10-20-17(26)9-12/h3-6,12-13H,2,7-11H2,1H3,(H,20,26)
InChIKeySPMYHRCOHMIBHH-UHFFFAOYSA-N
MW366.43 g/mol
LogP0.92
Rot. Bonds3

About 4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 127410058) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID127410058
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(CN3C4CCC3CC(=O)NC4)nnc12
InChIInChI=1S/C19H22N6O2/c1-2-23-18(27)14-5-3-4-6-15(14)25-16(21-22-19(23)25)11-24-12-7-8-13(24)10-20-17(26)9-12/h3-6,12-13H,2,7-11H2,1H3,(H,20,26)
InChIKeySPMYHRCOHMIBHH-UHFFFAOYSA-N
XLogP0.92
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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

Launch Full Analysis

Related Compounds

4-ethyl-1-[(3-hydroxypiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 110879145
1-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 120775237
4-ethyl-1-[[3-(methylamino)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 119919143
4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 129488496
1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39975394
4-ethyl-1-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 78814768
4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51224826
(3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681549
3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 38773084
4-ethyl-1-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 78836483
1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55481603
4-ethyl-1-[(4-phenylmethoxyphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38773044

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 127410058) is 4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCn1c(=O)c2ccccc2n2c(CN3C4CCC3CC(=O)NC4)nnc12.
What is the InChIKey of 4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is SPMYHRCOHMIBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-2-23-18(27)14-5-3-4-6-15(14)25-16(21-22-19(23)25)11-24-12-7-8-13(24)10-20-17(26)9-12/h3-6,12-13H,2,7-11H2,1H3,(H,20,26).
What are the key properties of 4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 366.43 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 127410058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).