4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide

C24H21N3O6 — CID 151448807

IUPAC4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2c(=O)n(CCc3ccc(O)c(O)c3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C24H21N3O6/c28-20-10-7-15(13-21(20)29)11-12-26-23(31)18-3-1-2-4-19(18)27(24(26)32)14-16-5-8-17(9-6-16)22(30)25-33/h1-10,13,28-29,33H,11-12,14H2,(H,25,30)
InChIKeyPGBHASGHEGUOFT-UHFFFAOYSA-N
MW447.45 g/mol
LogP1.98
Rot. Bonds6

About 4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide

4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 151448807) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is 4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
PubChem CID151448807
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2c(=O)n(CCc3ccc(O)c(O)c3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C24H21N3O6/c28-20-10-7-15(13-21(20)29)11-12-26-23(31)18-3-1-2-4-19(18)27(24(26)32)14-16-5-8-17(9-6-16)22(30)25-33/h1-10,13,28-29,33H,11-12,14H2,(H,25,30)
InChIKeyPGBHASGHEGUOFT-UHFFFAOYSA-N
XLogP1.98
TPSA133.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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]-N-hydroxybenzamide
CID 138377601
4-[[3-[2-(3-chloro-4-methoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151340752
4-[[6-fluoro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151543423
2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 175872732
[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate
CID 150377119
4-[[3-[2-(1,2-dihydroxycyclohexyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151253154
1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(2-hydroxyphenyl)ethyl]quinazoline-2,4-dione
CID 163554761
N-hydroxy-4-[[3-(1-methylpiperidin-4-yl)-2,4-dioxoquinazolin-1-yl]methyl]benzamide
CID 150096934
[[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]benzoyl]amino] 2-amino-3-methylbutanoate
CID 154629217
4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide
CID 153408409
N-hydroxy-4-[(2-methyl-5-oxoimidazo[1,2-c]quinazolin-6-yl)methyl]benzamide
CID 171037927

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide (CID 151448807) is 4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide is O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccc(O)c(O)c3)c(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is PGBHASGHEGUOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6/c28-20-10-7-15(13-21(20)29)11-12-26-23(31)18-3-1-2-4-19(18)27(24(26)32)14-16-5-8-17(9-6-16)22(30)25-33/h1-10,13,28-29,33H,11-12,14H2,(H,25,30).
What are the key properties of 4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide?
4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 447.45 g/mol, XLogP of 1.98, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 151448807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).