(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(2,5-dimethoxyphenyl)prop-2-enoate

C23H22N4O5 — CID 55731531

IUPAC(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(C=CC(=O)OCc2nnc3n(C)c(=O)c4cc(C)ccc4n23)c1
InChIInChI=1S/C23H22N4O5/c1-14-5-8-18-17(11-14)22(29)26(2)23-25-24-20(27(18)23)13-32-21(28)10-6-15-12-16(30-3)7-9-19(15)31-4/h5-12H,13H2,1-4H3
InChIKeyJVKSFEZBZDYZLH-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.66
Rot. Bonds6

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

(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 55731531) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID55731531
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(C=CC(=O)OCc2nnc3n(C)c(=O)c4cc(C)ccc4n23)c1
InChIInChI=1S/C23H22N4O5/c1-14-5-8-18-17(11-14)22(29)26(2)23-25-24-20(27(18)23)13-32-21(28)10-6-15-12-16(30-3)7-9-19(15)31-4/h5-12H,13H2,1-4H3
InChIKeyJVKSFEZBZDYZLH-UHFFFAOYSA-N
XLogP2.66
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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 4-(trifluoromethoxy)benzoate
CID 55731789
(2-methoxy-5-methylphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7604112
(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 2-hydroxy-3-methylbenzoate
CID 55731574
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-chloro-2-nitrobenzoate
CID 55731638
(5-fluoro-2-methoxyphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949466
1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46484663
4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55727781
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 9019172
1-[(4-ethylpiperazin-1-yl)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 87012369
(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55995730

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 3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (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) is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(C=CC(=O)OCc2nnc3n(C)c(=O)c4cc(C)ccc4n23)c1.
What is the InChIKey of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is JVKSFEZBZDYZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-14-5-8-18-17(11-14)22(29)26(2)23-25-24-20(27(18)23)13-32-21(28)10-6-15-12-16(30-3)7-9-19(15)31-4/h5-12H,13H2,1-4H3.
What are the key properties of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(2,5-dimethoxyphenyl)prop-2-enoate?
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 434.45 g/mol, XLogP of 2.66, 6 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 3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 55731531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).