3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile

C18H20N4O2 — CID 137240773

IUPAC3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
SMILESCC1CCN(CC(O)=C(C#N)c2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C18H20N4O2/c1-12-6-8-22(9-7-12)11-16(23)14(10-19)17-20-15-5-3-2-4-13(15)18(24)21-17/h2-5,12,23H,6-9,11H2,1H3,(H,20,21,24)
InChIKeyWNSHUZQIPIMHJN-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.45
Rot. Bonds3

About 3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile

3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile (PubChem CID 137240773) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
PubChem CID137240773
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
SMILESCC1CCN(CC(O)=C(C#N)c2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C18H20N4O2/c1-12-6-8-22(9-7-12)11-16(23)14(10-19)17-20-15-5-3-2-4-13(15)18(24)21-17/h2-5,12,23H,6-9,11H2,1H3,(H,20,21,24)
InChIKeyWNSHUZQIPIMHJN-UHFFFAOYSA-N
XLogP2.45
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
CID 135842102
4-(3-ethylpiperidin-1-yl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
CID 137136251
3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile
CID 135538977
(Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile
CID 135761629
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile
CID 135556541
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 135910831
2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3H-quinazolin-4-one
CID 136911292
2-(4-ethyl-2-methylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 167837886
2-(4-acetylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135966308
2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile
CID 154039189
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile
CID 135587922
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile
CID 135932925

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile?
The IUPAC name of 3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile (CID 137240773) is 3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile.
What is the SMILES notation for 3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile?
The canonical SMILES for 3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile is CC1CCN(CC(O)=C(C#N)c2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile?
The InChIKey is WNSHUZQIPIMHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12-6-8-22(9-7-12)11-16(23)14(10-19)17-20-15-5-3-2-4-13(15)18(24)21-17/h2-5,12,23H,6-9,11H2,1H3,(H,20,21,24).
What are the key properties of 3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile?
3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile has a molecular weight of 324.38 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile is sourced from PubChem (CID 137240773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).