methyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate

C22H21N3O8S — CID 135775971

IUPACmethyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)nc2c1
InChIInChI=1S/C22H21N3O8S/c1-31-21(27)15-5-6-17-18(12-15)23-19(24-20(17)26)13-33-22(28)14-3-2-4-16(11-14)34(29,30)25-7-9-32-10-8-25/h2-6,11-12H,7-10,13H2,1H3,(H,23,24,26)
InChIKeyQZFMLNQBOWVWLA-UHFFFAOYSA-N
MW487.49 g/mol
LogP1.09
Rot. Bonds6

About methyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135775971) has the molecular formula C22H21N3O8S and a molecular weight of 487.49 g/mol. Its IUPAC name is methyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135775971
Molecular FormulaC22H21N3O8S
Molecular Weight487.49 g/mol
Exact Mass487.10
IUPAC Namemethyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)nc2c1
InChIInChI=1S/C22H21N3O8S/c1-31-21(27)15-5-6-17-18(12-15)23-19(24-20(17)26)13-33-22(28)14-3-2-4-16(11-14)34(29,30)25-7-9-32-10-8-25/h2-6,11-12H,7-10,13H2,1H3,(H,23,24,26)
InChIKeyQZFMLNQBOWVWLA-UHFFFAOYSA-N
XLogP1.09
TPSA144.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135775971) is methyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)nc2c1.
What is the InChIKey of methyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is QZFMLNQBOWVWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O8S/c1-31-21(27)15-5-6-17-18(12-15)23-19(24-20(17)26)13-33-22(28)14-3-2-4-16(11-14)34(29,30)25-7-9-32-10-8-25/h2-6,11-12H,7-10,13H2,1H3,(H,23,24,26).
What are the key properties of methyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 487.49 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135775971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).