3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one

C26H32N4O3 — CID 143198707

IUPAC3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one
SMILESCc1ccc2c(N3CCN(C(=O)CC(O)CC(C)C)CC3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C26H32N4O3/c1-17(2)14-19(31)16-24(33)29-10-12-30(13-11-29)26-20-9-8-18(3)15-22(20)27-25(28-26)21-6-4-5-7-23(21)32/h4-9,15,17,19,31-32H,10-14,16H2,1-3H3
InChIKeyDOXQRYAIIFCVSH-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.76
Rot. Bonds6

About 3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one

3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one (PubChem CID 143198707) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one
PubChem CID143198707
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one
SMILESCc1ccc2c(N3CCN(C(=O)CC(O)CC(C)C)CC3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C26H32N4O3/c1-17(2)14-19(31)16-24(33)29-10-12-30(13-11-29)26-20-9-8-18(3)15-22(20)27-25(28-26)21-6-4-5-7-23(21)32/h4-9,15,17,19,31-32H,10-14,16H2,1-3H3
InChIKeyDOXQRYAIIFCVSH-UHFFFAOYSA-N
XLogP3.76
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile
CID 143198630
bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride
CID 161364853
butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 143245075
2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one;molecular hydrogen
CID 159506141
(3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen
CID 159133211
1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene
CID 143198658
3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one
CID 143198587
2-(7-methyl-4-piperidin-1-ylquinazolin-2-yl)phenol
CID 136638558
(2R)-4-fluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;4-fluoro-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one
CID 160776153
(2R)-2-hydroxy-4-methyl-1-[4-(7-methyl-2-phenylquinazolin-4-yl)piperazin-1-yl]pentan-1-one
CID 70835274
(2R)-1-[4-[2-(2,6-dimethylphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
CID 158578683
(2R)-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen
CID 160603801

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one?
The IUPAC name of 3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one (CID 143198707) is 3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one.
What is the SMILES notation for 3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one?
The canonical SMILES for 3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one is Cc1ccc2c(N3CCN(C(=O)CC(O)CC(C)C)CC3)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of 3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one?
The InChIKey is DOXQRYAIIFCVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-17(2)14-19(31)16-24(33)29-10-12-30(13-11-29)26-20-9-8-18(3)15-22(20)27-25(28-26)21-6-4-5-7-23(21)32/h4-9,15,17,19,31-32H,10-14,16H2,1-3H3.
What are the key properties of 3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one?
3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one has a molecular weight of 448.57 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one is sourced from PubChem (CID 143198707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).