[4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate

C28H23N5O6 — CID 150893405

IUPAC[4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(Cn2c(=O)c3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc3n3cnnc23)cc1
InChIInChI=1S/C28H23N5O6/c1-17(34)37-14-19-4-2-18(3-5-19)13-32-27(36)22-11-21(7-8-23(22)33-15-30-31-28(32)33)26(35)29-12-20-6-9-24-25(10-20)39-16-38-24/h2-11,15H,12-14,16H2,1H3,(H,29,35)
InChIKeyKYMITHWDCVDTJI-UHFFFAOYSA-N
MW525.52 g/mol
LogP2.81
Rot. Bonds7

About [4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate

[4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate (PubChem CID 150893405) has the molecular formula C28H23N5O6 and a molecular weight of 525.52 g/mol. Its IUPAC name is [4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate
PubChem CID150893405
Molecular FormulaC28H23N5O6
Molecular Weight525.52 g/mol
Exact Mass525.16
IUPAC Name[4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(Cn2c(=O)c3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc3n3cnnc23)cc1
InChIInChI=1S/C28H23N5O6/c1-17(34)37-14-19-4-2-18(3-5-19)13-32-27(36)22-11-21(7-8-23(22)33-15-30-31-28(32)33)26(35)29-12-20-6-9-24-25(10-20)39-16-38-24/h2-11,15H,12-14,16H2,1H3,(H,29,35)
InChIKeyKYMITHWDCVDTJI-UHFFFAOYSA-N
XLogP2.81
TPSA126.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate 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

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide
CID 10182958
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23765042
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324664
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide
CID 10252886
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide
CID 53051729
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194139
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46328091
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797

Frequently Asked Questions

What is the IUPAC name of [4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate?
The IUPAC name of [4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate (CID 150893405) is [4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate.
What is the SMILES notation for [4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate?
The canonical SMILES for [4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate is CC(=O)OCc1ccc(Cn2c(=O)c3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc3n3cnnc23)cc1.
What is the InChIKey of [4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate?
The InChIKey is KYMITHWDCVDTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O6/c1-17(34)37-14-19-4-2-18(3-5-19)13-32-27(36)22-11-21(7-8-23(22)33-15-30-31-28(32)33)26(35)29-12-20-6-9-24-25(10-20)39-16-38-24/h2-11,15H,12-14,16H2,1H3,(H,29,35).
What are the key properties of [4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate?
[4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate has a molecular weight of 525.52 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate is sourced from PubChem (CID 150893405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).