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

C24H27N3O6 — CID 151253154

IUPAC4-[[3-[2-(1,2-dihydroxycyclohexyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2c(=O)n(CCC3(O)CCCCC3O)c(=O)c3ccccc32)cc1
InChIInChI=1S/C24H27N3O6/c28-20-7-3-4-12-24(20,32)13-14-26-22(30)18-5-1-2-6-19(18)27(23(26)31)15-16-8-10-17(11-9-16)21(29)25-33/h1-2,5-6,8-11,20,28,32-33H,3-4,7,12-15H2,(H,25,29)
InChIKeyNSTLJWYJODGNBI-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.39
Rot. Bonds6

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

4-[[3-[2-(1,2-dihydroxycyclohexyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 151253154) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[[3-[2-(1,2-dihydroxycyclohexyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[3-[2-(1,2-dihydroxycyclohexyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
PubChem CID151253154
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name4-[[3-[2-(1,2-dihydroxycyclohexyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2c(=O)n(CCC3(O)CCCCC3O)c(=O)c3ccccc32)cc1
InChIInChI=1S/C24H27N3O6/c28-20-7-3-4-12-24(20,32)13-14-26-22(30)18-5-1-2-6-19(18)27(23(26)31)15-16-8-10-17(11-9-16)21(29)25-33/h1-2,5-6,8-11,20,28,32-33H,3-4,7,12-15H2,(H,25,29)
InChIKeyNSTLJWYJODGNBI-UHFFFAOYSA-N
XLogP1.39
TPSA133.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(1,2-dihydroxycyclohexyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[3-[2-(1,2-dihydroxycyclohexyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide (CID 151253154) is 4-[[3-[2-(1,2-dihydroxycyclohexyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[3-[2-(1,2-dihydroxycyclohexyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[3-[2-(1,2-dihydroxycyclohexyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide is O=C(NO)c1ccc(Cn2c(=O)n(CCC3(O)CCCCC3O)c(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[[3-[2-(1,2-dihydroxycyclohexyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is NSTLJWYJODGNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c28-20-7-3-4-12-24(20,32)13-14-26-22(30)18-5-1-2-6-19(18)27(23(26)31)15-16-8-10-17(11-9-16)21(29)25-33/h1-2,5-6,8-11,20,28,32-33H,3-4,7,12-15H2,(H,25,29).
What are the key properties of 4-[[3-[2-(1,2-dihydroxycyclohexyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide?
4-[[3-[2-(1,2-dihydroxycyclohexyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 453.50 g/mol, XLogP of 1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(1,2-dihydroxycyclohexyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 151253154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).