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

C22H24N2O6 — CID 3068393

IUPAC3-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]butanoic acid
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2C(C(=O)O)C(C)C)cc(OC)c1OC
InChIInChI=1S/C22H24N2O6/c1-12(2)18(22(26)27)24-20(23-15-9-7-6-8-14(15)21(24)25)13-10-16(28-3)19(30-5)17(11-13)29-4/h6-12,18H,1-5H3,(H,26,27)
InChIKeyNADUPBAJEHIKOM-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.37
Rot. Bonds7

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

3-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]butanoic acid (PubChem CID 3068393) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]butanoic acid
PubChem CID3068393
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name3-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]butanoic acid
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2C(C(=O)O)C(C)C)cc(OC)c1OC
InChIInChI=1S/C22H24N2O6/c1-12(2)18(22(26)27)24-20(23-15-9-7-6-8-14(15)21(24)25)13-10-16(28-3)19(30-5)17(11-13)29-4/h6-12,18H,1-5H3,(H,26,27)
InChIKeyNADUPBAJEHIKOM-UHFFFAOYSA-N
XLogP3.37
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]butanoic acid?
The IUPAC name of 3-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]butanoic acid (CID 3068393) is 3-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]butanoic acid?
The canonical SMILES for 3-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]butanoic acid is COc1cc(-c2nc3ccccc3c(=O)n2C(C(=O)O)C(C)C)cc(OC)c1OC.
What is the InChIKey of 3-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]butanoic acid?
The InChIKey is NADUPBAJEHIKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-12(2)18(22(26)27)24-20(23-15-9-7-6-8-14(15)21(24)25)13-10-16(28-3)19(30-5)17(11-13)29-4/h6-12,18H,1-5H3,(H,26,27).
What are the key properties of 3-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]butanoic acid?
3-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]butanoic acid has a molecular weight of 412.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]butanoic acid is sourced from PubChem (CID 3068393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).