[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate

C26H23N3O5 — CID 150377119

IUPAC[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate
SMILESCC(=O)ONC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C26H23N3O5/c1-18(30)34-27-24(31)21-13-11-20(12-14-21)17-29-23-10-6-5-9-22(23)25(32)28(26(29)33)16-15-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,27,31)
InChIKeyGYXZKBPPGUIRRY-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.66
Rot. Bonds6

About [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate

[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate (PubChem CID 150377119) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate.

Molecular Properties

Compound Name[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate
PubChem CID150377119
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate
SMILESCC(=O)ONC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C26H23N3O5/c1-18(30)34-27-24(31)21-13-11-20(12-14-21)17-29-23-10-6-5-9-22(23)25(32)28(26(29)33)16-15-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,27,31)
InChIKeyGYXZKBPPGUIRRY-UHFFFAOYSA-N
XLogP2.66
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate
CID 154629217
[[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate
CID 153408405
4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 138377601
[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
CID 175692404
4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide
CID 153408409
4-[[6-fluoro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151543423
4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151448807
4-[[3-[2-(3-chloro-4-methoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151340752
ethyl 4-[[7-fluoro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoate
CID 153408397
1-benzyl-3-(2-hydroxyethyl)quinazoline-2,4-dione
CID 53370489
2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 175872732
3-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione
CID 163775470

Frequently Asked Questions

What is the IUPAC name of [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate?
The IUPAC name of [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate (CID 150377119) is [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate.
What is the SMILES notation for [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate?
The canonical SMILES for [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate is CC(=O)ONC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1.
What is the InChIKey of [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate?
The InChIKey is GYXZKBPPGUIRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-18(30)34-27-24(31)21-13-11-20(12-14-21)17-29-23-10-6-5-9-22(23)25(32)28(26(29)33)16-15-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,27,31).
What are the key properties of [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate?
[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate has a molecular weight of 457.49 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate is sourced from PubChem (CID 150377119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).