4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H23N7O2 — CID 112841338

IUPAC4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCN(C(=O)c4ccccn4)CC3)n21
InChIInChI=1S/C22H23N7O2/c1-15-6-7-18-16(13-15)20(30)26(2)22-25-24-19(29(18)22)14-27-9-11-28(12-10-27)21(31)17-5-3-4-8-23-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyJKTKYQFFGHPRRM-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.24
Rot. Bonds3

About 4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 112841338) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID112841338
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCN(C(=O)c4ccccn4)CC3)n21
InChIInChI=1S/C22H23N7O2/c1-15-6-7-18-16(13-15)20(30)26(2)22-25-24-19(29(18)22)14-27-9-11-28(12-10-27)21(31)17-5-3-4-8-23-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyJKTKYQFFGHPRRM-UHFFFAOYSA-N
XLogP1.24
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 30871671
1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 87019672
methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate
CID 60509469
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55729163
1-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 86952062
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20881105
1-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55853576
8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 55916026
4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60509332
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate
CID 55731725
4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55727781
1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25382269

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 112841338) is 4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCN(C(=O)c4ccccn4)CC3)n21.
What is the InChIKey of 4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is JKTKYQFFGHPRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-15-6-7-18-16(13-15)20(30)26(2)22-25-24-19(29(18)22)14-27-9-11-28(12-10-27)21(31)17-5-3-4-8-23-17/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 417.47 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 112841338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).