3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile

C17H19N4O2+ — CID 135538977

IUPAC3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile
SMILESN#CC(=C(O)C[NH+]1CCCCC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H18N4O2/c18-10-13(15(22)11-21-8-4-1-5-9-21)16-19-14-7-3-2-6-12(14)17(23)20-16/h2-3,6-7,22H,1,4-5,8-9,11H2,(H,19,20,23)/p+1
InChIKeyJFDULZPOFFVVPU-UHFFFAOYSA-O
MW311.36 g/mol
LogP0.78
Rot. Bonds3

About 3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile

3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile (PubChem CID 135538977) has the molecular formula C17H19N4O2+ and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile.

Molecular Properties

Compound Name3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile
PubChem CID135538977
Molecular FormulaC17H19N4O2+
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC Name3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile
SMILESN#CC(=C(O)C[NH+]1CCCCC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H18N4O2/c18-10-13(15(22)11-21-8-4-1-5-9-21)16-19-14-7-3-2-6-12(14)17(23)20-16/h2-3,6-7,22H,1,4-5,8-9,11H2,(H,19,20,23)/p+1
InChIKeyJFDULZPOFFVVPU-UHFFFAOYSA-O
XLogP0.78
TPSA94.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135830761
3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
CID 137240773
(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
(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678668
2-(1-bromoethenyl)-3H-quinazolin-4-one
CID 136903471
2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile
CID 154039189
2-(1-chloroethenyl)-3H-quinazolin-4-one
CID 136903470
2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
CID 135508694
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile
CID 135454464
3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135464411
(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile?
The IUPAC name of 3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile (CID 135538977) is 3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile.
What is the SMILES notation for 3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile?
The canonical SMILES for 3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile is N#CC(=C(O)C[NH+]1CCCCC1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile?
The InChIKey is JFDULZPOFFVVPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N4O2/c18-10-13(15(22)11-21-8-4-1-5-9-21)16-19-14-7-3-2-6-12(14)17(23)20-16/h2-3,6-7,22H,1,4-5,8-9,11H2,(H,19,20,23)/p+1.
What are the key properties of 3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile?
3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile has a molecular weight of 311.36 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile is sourced from PubChem (CID 135538977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).