4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile

C26H29N5O3 — CID 143198630

IUPAC4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile
SMILESCC(C)CC(O)CC(=O)N1CCN(c2nc(-c3ccccc3O)nc3ccc(C#N)cc23)CC1
InChIInChI=1S/C26H29N5O3/c1-17(2)13-19(32)15-24(34)30-9-11-31(12-10-30)26-21-14-18(16-27)7-8-22(21)28-25(29-26)20-5-3-4-6-23(20)33/h3-8,14,17,19,32-33H,9-13,15H2,1-2H3
InChIKeySSCMSUYISWFEKG-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.32
Rot. Bonds6

About 4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile

4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile (PubChem CID 143198630) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile
PubChem CID143198630
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile
SMILESCC(C)CC(O)CC(=O)N1CCN(c2nc(-c3ccccc3O)nc3ccc(C#N)cc23)CC1
InChIInChI=1S/C26H29N5O3/c1-17(2)13-19(32)15-24(34)30-9-11-31(12-10-30)26-21-14-18(16-27)7-8-22(21)28-25(29-26)20-5-3-4-6-23(20)33/h3-8,14,17,19,32-33H,9-13,15H2,1-2H3
InChIKeySSCMSUYISWFEKG-UHFFFAOYSA-N
XLogP3.32
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one
CID 143198707
(3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen
CID 159133211
(2R)-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen
CID 160603801
bis((2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one);hydrochloride
CID 158205493
(2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen
CID 161039660
2-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)phenol;2-methylpropyl carbamate
CID 143465403
1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
CID 68877683
1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene
CID 143198658
bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride
CID 161364853
2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]hexan-1-one;molecular hydrogen
CID 158576583
3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one
CID 143198587
butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 143245075

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile?
The IUPAC name of 4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile (CID 143198630) is 4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile?
The canonical SMILES for 4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile is CC(C)CC(O)CC(=O)N1CCN(c2nc(-c3ccccc3O)nc3ccc(C#N)cc23)CC1.
What is the InChIKey of 4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile?
The InChIKey is SSCMSUYISWFEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-17(2)13-19(32)15-24(34)30-9-11-31(12-10-30)26-21-14-18(16-27)7-8-22(21)28-25(29-26)20-5-3-4-6-23(20)33/h3-8,14,17,19,32-33H,9-13,15H2,1-2H3.
What are the key properties of 4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile?
4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile has a molecular weight of 459.55 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile is sourced from PubChem (CID 143198630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).