3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide

C23H32N6O3 — CID 20881183

IUPAC3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NCCN3CCOCC3)nnc12
InChIInChI=1S/C23H32N6O3/c1-17(2)9-11-28-22(31)18-5-3-4-6-19(18)29-20(25-26-23(28)29)7-8-21(30)24-10-12-27-13-15-32-16-14-27/h3-6,17H,7-16H2,1-2H3,(H,24,30)
InChIKeyWWZPMHWAOOWUGN-UHFFFAOYSA-N
MW440.55 g/mol
LogP1.47
Rot. Bonds9

About 3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide

3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 20881183) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID20881183
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NCCN3CCOCC3)nnc12
InChIInChI=1S/C23H32N6O3/c1-17(2)9-11-28-22(31)18-5-3-4-6-19(18)29-20(25-26-23(28)29)7-8-21(30)24-10-12-27-13-15-32-16-14-27/h3-6,17H,7-16H2,1-2H3,(H,24,30)
InChIKeyWWZPMHWAOOWUGN-UHFFFAOYSA-N
XLogP1.47
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 20881037
N-[(2-chlorophenyl)methyl]-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20881166
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20881168
3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 20880872
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide
CID 16807361
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 46260331
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 20880777
1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20881198
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20881126
1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4852511
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 16807289
N-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20881090

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of 3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 20881183) is 3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for 3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for 3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide is CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NCCN3CCOCC3)nnc12.
What is the InChIKey of 3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is WWZPMHWAOOWUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-17(2)9-11-28-22(31)18-5-3-4-6-19(18)29-20(25-26-23(28)29)7-8-21(30)24-10-12-27-13-15-32-16-14-27/h3-6,17H,7-16H2,1-2H3,(H,24,30).
What are the key properties of 3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide?
3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 440.55 g/mol, XLogP of 1.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 20881183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).