(3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen

C22H26N4O3 — CID 159133211

IUPAC(3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen
SMILESC[C@@H](O)CC(=O)N1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1.[H][H]
InChIInChI=1S/C22H24N4O3.H2/c1-15(27)14-20(29)25-10-12-26(13-11-25)22-16-6-2-4-8-18(16)23-21(24-22)17-7-3-5-9-19(17)28;/h2-9,15,27-28H,10-14H2,1H3;1H/t15-;/m1./s1
InChIKeyKHDREBNXYKCQKD-XFULWGLBSA-N
MW394.48 g/mol
LogP2.67
Rot. Bonds4

About (3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen

(3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen (PubChem CID 159133211) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen
PubChem CID159133211
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen
SMILESC[C@@H](O)CC(=O)N1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1.[H][H]
InChIInChI=1S/C22H24N4O3.H2/c1-15(27)14-20(29)25-10-12-26(13-11-25)22-16-6-2-4-8-18(16)23-21(24-22)17-7-3-5-9-19(17)28;/h2-9,15,27-28H,10-14H2,1H3;1H/t15-;/m1./s1
InChIKeyKHDREBNXYKCQKD-XFULWGLBSA-N
XLogP2.67
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen 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

(2R)-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen
CID 160603801
2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]hexan-1-one;molecular hydrogen
CID 158576583
3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one
CID 143198707
4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile
CID 143198630
2-[4-(4-methylpiperidin-1-yl)quinazolin-2-yl]phenol
CID 710985
2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one;molecular hydrogen
CID 159506141
2-[4-(4-benzhydrylpiperazin-1-yl)quinazolin-2-yl]phenol
CID 2921945
(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
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-methylphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one
CID 157193682
1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene
CID 143198658
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 (3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen?
The IUPAC name of (3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen (CID 159133211) is (3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen.
What is the SMILES notation for (3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen?
The canonical SMILES for (3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen is C[C@@H](O)CC(=O)N1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1.[H][H].
What is the InChIKey of (3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen?
The InChIKey is KHDREBNXYKCQKD-XFULWGLBSA-N. The full InChI is InChI=1S/C22H24N4O3.H2/c1-15(27)14-20(29)25-10-12-26(13-11-25)22-16-6-2-4-8-18(16)23-21(24-22)17-7-3-5-9-19(17)28;/h2-9,15,27-28H,10-14H2,1H3;1H/t15-;/m1./s1.
What are the key properties of (3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen?
(3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen has a molecular weight of 394.48 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen is sourced from PubChem (CID 159133211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).