4-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pentanoic acid

C23H26N2O6 — CID 3068395

IUPAC4-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pentanoic acid
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2C(CC(C)C)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C23H26N2O6/c1-13(2)10-17(23(27)28)25-21(24-16-9-7-6-8-15(16)22(25)26)14-11-18(29-3)20(31-5)19(12-14)30-4/h6-9,11-13,17H,10H2,1-5H3,(H,27,28)
InChIKeyQTBFJDMTKNPTFD-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.76
Rot. Bonds8

About 4-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pentanoic acid

4-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pentanoic acid (PubChem CID 3068395) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pentanoic acid
PubChem CID3068395
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name4-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pentanoic acid
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2C(CC(C)C)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C23H26N2O6/c1-13(2)10-17(23(27)28)25-21(24-16-9-7-6-8-15(16)22(25)26)14-11-18(29-3)20(31-5)19(12-14)30-4/h6-9,11-13,17H,10H2,1-5H3,(H,27,28)
InChIKeyQTBFJDMTKNPTFD-UHFFFAOYSA-N
XLogP3.76
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pentanoic acid?
The IUPAC name of 4-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pentanoic acid (CID 3068395) is 4-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pentanoic acid is COc1cc(-c2nc3ccccc3c(=O)n2C(CC(C)C)C(=O)O)cc(OC)c1OC.
What is the InChIKey of 4-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pentanoic acid?
The InChIKey is QTBFJDMTKNPTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-13(2)10-17(23(27)28)25-21(24-16-9-7-6-8-15(16)22(25)26)14-11-18(29-3)20(31-5)19(12-14)30-4/h6-9,11-13,17H,10H2,1-5H3,(H,27,28).
What are the key properties of 4-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pentanoic acid?
4-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pentanoic acid has a molecular weight of 426.47 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pentanoic acid is sourced from PubChem (CID 3068395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).