ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate

C28H27N3O6 — CID 135982350

IUPACethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COCc2cccc3nc(C(=O)NCc4cccc(OC)c4)[nH]c(=O)c23)cc1
InChIInChI=1S/C28H27N3O6/c1-3-37-28(34)20-12-10-18(11-13-20)16-36-17-21-7-5-9-23-24(21)26(32)31-25(30-23)27(33)29-15-19-6-4-8-22(14-19)35-2/h4-14H,3,15-17H2,1-2H3,(H,29,33)(H,30,31,32)
InChIKeyOHOZIVNXLCGFRY-UHFFFAOYSA-N
MW501.54 g/mol
LogP3.76
Rot. Bonds10

About ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate

ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate (PubChem CID 135982350) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate
PubChem CID135982350
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC Nameethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COCc2cccc3nc(C(=O)NCc4cccc(OC)c4)[nH]c(=O)c23)cc1
InChIInChI=1S/C28H27N3O6/c1-3-37-28(34)20-12-10-18(11-13-20)16-36-17-21-7-5-9-23-24(21)26(32)31-25(30-23)27(33)29-15-19-6-4-8-22(14-19)35-2/h4-14H,3,15-17H2,1-2H3,(H,29,33)(H,30,31,32)
InChIKeyOHOZIVNXLCGFRY-UHFFFAOYSA-N
XLogP3.76
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 59652219
N-[(3-methoxyphenyl)methyl]-5-[[4-(methylcarbamoyl)phenyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652260
potassium;4-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxymethyl]benzoic acid;hydride
CID 173151383
2-[4-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxymethyl]phenyl]acetic acid
CID 135982278
[2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate
CID 59652104
6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide
CID 135995995
ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 59652144
2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid
CID 66850769
5,6-dibromo-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652349
2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid
CID 59652092
N-[(3-methoxyphenyl)methyl]-6-methylidene-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 136998777
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776937

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate?
The IUPAC name of ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate (CID 135982350) is ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate?
The canonical SMILES for ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate is CCOC(=O)c1ccc(COCc2cccc3nc(C(=O)NCc4cccc(OC)c4)[nH]c(=O)c23)cc1.
What is the InChIKey of ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate?
The InChIKey is OHOZIVNXLCGFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-3-37-28(34)20-12-10-18(11-13-20)16-36-17-21-7-5-9-23-24(21)26(32)31-25(30-23)27(33)29-15-19-6-4-8-22(14-19)35-2/h4-14H,3,15-17H2,1-2H3,(H,29,33)(H,30,31,32).
What are the key properties of ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate?
ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate has a molecular weight of 501.54 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate is sourced from PubChem (CID 135982350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).