2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

C28H36N4O3 — CID 135892404

IUPAC2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCC(C)(C)c1cc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H36N4O3/c1-27(2,3)20-15-18(16-21(24(20)33)28(4,5)6)26(35)32-13-11-31(12-14-32)17-23-29-22-10-8-7-9-19(22)25(34)30-23/h7-10,15-16,33H,11-14,17H2,1-6H3,(H,29,30,34)
InChIKeyVSCSSNZSQWAWIE-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.18
Rot. Bonds3

About 2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135892404) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135892404
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCC(C)(C)c1cc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H36N4O3/c1-27(2,3)20-15-18(16-21(24(20)33)28(4,5)6)26(35)32-13-11-31(12-14-32)17-23-29-22-10-8-7-9-19(22)25(34)30-23/h7-10,15-16,33H,11-14,17H2,1-6H3,(H,29,30,34)
InChIKeyVSCSSNZSQWAWIE-UHFFFAOYSA-N
XLogP4.18
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429215
2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135899756
2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135480830
2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135891492
2-[[4-(6-ethyl-5-methyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135963619
2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135891490
2-[2-[4-(4-hydroxybenzoyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136513777
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-[[4-(4-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135963194
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
N-(2-methylcyclohexyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 137278385

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135892404) is 2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is CC(C)(C)c1cc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is VSCSSNZSQWAWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-27(2,3)20-15-18(16-21(24(20)33)28(4,5)6)26(35)32-13-11-31(12-14-32)17-23-29-22-10-8-7-9-19(22)25(34)30-23/h7-10,15-16,33H,11-14,17H2,1-6H3,(H,29,30,34).
What are the key properties of 2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 476.62 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135892404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).