(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate

C25H26N4O5 — CID 55728727

IUPAC(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate
SMILESCCCOc1ccc(C(=O)CCC(=O)OCc2nnc3n(C)c(=O)c4cc(C)ccc4n23)cc1
InChIInChI=1S/C25H26N4O5/c1-4-13-33-18-8-6-17(7-9-18)21(30)11-12-23(31)34-15-22-26-27-25-28(3)24(32)19-14-16(2)5-10-20(19)29(22)25/h5-10,14H,4,11-13,15H2,1-3H3
InChIKeyWJCPHZBALRVZLR-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.38
Rot. Bonds9

About (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate

(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate (PubChem CID 55728727) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate.

Molecular Properties

Compound Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate
PubChem CID55728727
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate
SMILESCCCOc1ccc(C(=O)CCC(=O)OCc2nnc3n(C)c(=O)c4cc(C)ccc4n23)cc1
InChIInChI=1S/C25H26N4O5/c1-4-13-33-18-8-6-17(7-9-18)21(30)11-12-23(31)34-15-22-26-27-25-28(3)24(32)19-14-16(2)5-10-20(19)29(22)25/h5-10,14H,4,11-13,15H2,1-3H3
InChIKeyWJCPHZBALRVZLR-UHFFFAOYSA-N
XLogP3.38
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethoxy)benzoate
CID 55731789
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate
CID 55731725
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 55731701
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate
CID 55731574
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 55731531
4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60509332
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
1-[(4-ethylpiperazin-1-yl)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 87012369
4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55727781
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 55728624
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55731858
1-(4-methylphenyl)-2-(4-propoxyphenyl)ethanone
CID 143603704

Frequently Asked Questions

What is the IUPAC name of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate?
The IUPAC name of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate (CID 55728727) is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate.
What is the SMILES notation for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate?
The canonical SMILES for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate is CCCOc1ccc(C(=O)CCC(=O)OCc2nnc3n(C)c(=O)c4cc(C)ccc4n23)cc1.
What is the InChIKey of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate?
The InChIKey is WJCPHZBALRVZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-4-13-33-18-8-6-17(7-9-18)21(30)11-12-23(31)34-15-22-26-27-25-28(3)24(32)19-14-16(2)5-10-20(19)29(22)25/h5-10,14H,4,11-13,15H2,1-3H3.
What are the key properties of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate?
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate has a molecular weight of 462.51 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate is sourced from PubChem (CID 55728727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).