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

C26H23N3O6 — CID 135982360

IUPAC4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESCOc1cccc(CNC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H23N3O6/c1-34-20-6-2-4-17(12-20)13-27-25(31)23-28-21-7-3-5-19(22(21)24(30)29-23)15-35-14-16-8-10-18(11-9-16)26(32)33/h2-12H,13-15H2,1H3,(H,27,31)(H,32,33)(H,28,29,30)
InChIKeyRZYRNRIFRWNHJS-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.28
Rot. Bonds9

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

4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (PubChem CID 135982360) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
PubChem CID135982360
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESCOc1cccc(CNC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H23N3O6/c1-34-20-6-2-4-17(12-20)13-27-25(31)23-28-21-7-3-5-19(22(21)24(30)29-23)15-35-14-16-8-10-18(11-9-16)26(32)33/h2-12H,13-15H2,1H3,(H,27,31)(H,32,33)(H,28,29,30)
InChIKeyRZYRNRIFRWNHJS-UHFFFAOYSA-N
XLogP3.28
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[2-({6-Fluoro-2-[(3-Methoxybenzyl)carbamoyl]-4-Oxo-3,4-Dihydroquinazolin-5-Yl}oxy)ethyl]benzoic Acid
CID 135438561
N-(3-Methoxybenzyl)-4-Oxo-3,4-Dihydroquinazoline-2-Carboxamide
CID 135566625
N-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide
CID 135996003
N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide
CID 135996004
5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135995998
5-((Benzyloxy)methyl)-N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
CID 135982287
4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid
CID 135982294
5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135982332
4-{[3-({[(4-Oxo-3,4-dihydroquinazolin-2-yl)carbonyl]amino}methyl)phenyl]oxy}butanoic acid
CID 135982353
Ethyl 4-{[3-({[(4-oxo-3,4-dihydroquinazolin-2-yl)carbonyl]amino}methyl)phenyl]oxy}butanoate
CID 135982354
N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethylamino)-3H-quinazoline-2-carboxamide
CID 135996001
5-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135996010

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The IUPAC name of 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (CID 135982360) is 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is COc1cccc(CNC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The InChIKey is RZYRNRIFRWNHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-34-20-6-2-4-17(12-20)13-27-25(31)23-28-21-7-3-5-19(22(21)24(30)29-23)15-35-14-16-8-10-18(11-9-16)26(32)33/h2-12H,13-15H2,1H3,(H,27,31)(H,32,33)(H,28,29,30).
What are the key properties of 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid has a molecular weight of 473.49 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 135982360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).