dimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate

C23H21N3O8 — CID 135697649

IUPACdimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc(C(=O)OC)c1
InChIInChI=1S/C23H21N3O8/c1-32-22(30)13-9-14(23(31)33-2)11-15(10-13)24-19(27)12-34-20(28)8-7-18-25-17-6-4-3-5-16(17)21(29)26-18/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,27)(H,25,26,29)
InChIKeyFWFUVTGMGWFLSD-UHFFFAOYSA-N
MW467.43 g/mol
LogP1.61
Rot. Bonds8

About dimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 135697649) has the molecular formula C23H21N3O8 and a molecular weight of 467.43 g/mol. Its IUPAC name is dimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID135697649
Molecular FormulaC23H21N3O8
Molecular Weight467.43 g/mol
Exact Mass467.13
IUPAC Namedimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc(C(=O)OC)c1
InChIInChI=1S/C23H21N3O8/c1-32-22(30)13-9-14(23(31)33-2)11-15(10-13)24-19(27)12-34-20(28)8-7-18-25-17-6-4-3-5-16(17)21(29)26-18/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,27)(H,25,26,29)
InChIKeyFWFUVTGMGWFLSD-UHFFFAOYSA-N
XLogP1.61
TPSA153.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 4788606
(4-methylphenyl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135424355
[2-(2-fluoroanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2536282
[2-oxo-2-(1-phenylethylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 4782118
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 16277451
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135498677
(2-anilino-2-oxoethyl) 3-(4-oxo-1H-quinazolin-2-yl)propanoate
CID 135811370
[2-(3-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2568774
ethyl 3-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzoate
CID 3242109
Ethyl 2-{12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-B]quinazoline-3-amido}benzoate
CID 5307902
[2-(2-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135399995
[3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135401309

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate (CID 135697649) is dimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is FWFUVTGMGWFLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O8/c1-32-22(30)13-9-14(23(31)33-2)11-15(10-13)24-19(27)12-34-20(28)8-7-18-25-17-6-4-3-5-16(17)21(29)26-18/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,27)(H,25,26,29).
What are the key properties of dimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 467.43 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 135697649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).