2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one

C31H35N3O3 — CID 143175235

IUPAC2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one
SMILESCC(C)CCN1CCCC(Cn2c(-c3ccccc3O)nc3ccc(-c4ccc(O)cc4)cc3c2=O)C1
InChIInChI=1S/C31H35N3O3/c1-21(2)15-17-33-16-5-6-22(19-33)20-34-30(26-7-3-4-8-29(26)36)32-28-14-11-24(18-27(28)31(34)37)23-9-12-25(35)13-10-23/h3-4,7-14,18,21-22,35-36H,5-6,15-17,19-20H2,1-2H3
InChIKeyKPLZNTJCSOVNBS-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.90
Rot. Bonds7

About 2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one

2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one (PubChem CID 143175235) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one
PubChem CID143175235
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one
SMILESCC(C)CCN1CCCC(Cn2c(-c3ccccc3O)nc3ccc(-c4ccc(O)cc4)cc3c2=O)C1
InChIInChI=1S/C31H35N3O3/c1-21(2)15-17-33-16-5-6-22(19-33)20-34-30(26-7-3-4-8-29(26)36)32-28-14-11-24(18-27(28)31(34)37)23-9-12-25(35)13-10-23/h3-4,7-14,18,21-22,35-36H,5-6,15-17,19-20H2,1-2H3
InChIKeyKPLZNTJCSOVNBS-UHFFFAOYSA-N
XLogP5.90
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one with MolForge

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Related Compounds

6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one
CID 143174834
3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one
CID 143175091
3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
CID 143175243
6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 143175138
3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one
CID 143175175
6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one
CID 143174699
3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one
CID 143175374
6-(4-chlorophenyl)-2-ethyl-3-[[(3S)-1-ethylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143175381
2-ethyl-6-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143175024
tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 91566879
3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one
CID 143175272
6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143174780

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one (CID 143175235) is 2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one is CC(C)CCN1CCCC(Cn2c(-c3ccccc3O)nc3ccc(-c4ccc(O)cc4)cc3c2=O)C1.
What is the InChIKey of 2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one?
The InChIKey is KPLZNTJCSOVNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-21(2)15-17-33-16-5-6-22(19-33)20-34-30(26-7-3-4-8-29(26)36)32-28-14-11-24(18-27(28)31(34)37)23-9-12-25(35)13-10-23/h3-4,7-14,18,21-22,35-36H,5-6,15-17,19-20H2,1-2H3.
What are the key properties of 2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one?
2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one has a molecular weight of 497.64 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 143175235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).