[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate

C20H20N2O6 — CID 135745596

IUPAC[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C20H20N2O6/c1-11(18-21-14-8-6-5-7-13(14)19(23)22-18)28-20(24)12-9-15(25-2)17(27-4)16(10-12)26-3/h5-11H,1-4H3,(H,21,22,23)/t11-/m1/s1
InChIKeyITGIRUPQWIEZHA-LLVKDONJSA-N
MW384.39 g/mol
LogP2.87
Rot. Bonds6

About [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate (PubChem CID 135745596) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
PubChem CID135745596
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C20H20N2O6/c1-11(18-21-14-8-6-5-7-13(14)19(23)22-18)28-20(24)12-9-15(25-2)17(27-4)16(10-12)26-3/h5-11H,1-4H3,(H,21,22,23)/t11-/m1/s1
InChIKeyITGIRUPQWIEZHA-LLVKDONJSA-N
XLogP2.87
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 135745967
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-methoxybenzoate
CID 135582870
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 135780900
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyridine-2-carboxylate
CID 135583374
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(dimethylamino)benzoate
CID 136833624
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate
CID 135739563
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(2-methylpropyl)benzoate
CID 135739614
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 135849359
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 135849360
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(diethylsulfamoyl)benzoate
CID 135991717

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate (CID 135745596) is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC.
What is the InChIKey of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is ITGIRUPQWIEZHA-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-11(18-21-14-8-6-5-7-13(14)19(23)22-18)28-20(24)12-9-15(25-2)17(27-4)16(10-12)26-3/h5-11H,1-4H3,(H,21,22,23)/t11-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate?
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 384.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 135745596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).