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

C19H22N4O2 — CID 137136251

IUPAC4-(3-ethylpiperidin-1-yl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
SMILESCCC1CCCN(CC(O)=C(C#N)c2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C19H22N4O2/c1-2-13-6-5-9-23(11-13)12-17(24)15(10-20)18-21-16-8-4-3-7-14(16)19(25)22-18/h3-4,7-8,13,24H,2,5-6,9,11-12H2,1H3,(H,21,22,25)
InChIKeyAUTGSPQGDOJROI-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.84
Rot. Bonds4

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

4-(3-ethylpiperidin-1-yl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile (PubChem CID 137136251) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-(3-ethylpiperidin-1-yl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name4-(3-ethylpiperidin-1-yl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
PubChem CID137136251
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name4-(3-ethylpiperidin-1-yl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
SMILESCCC1CCCN(CC(O)=C(C#N)c2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C19H22N4O2/c1-2-13-6-5-9-23(11-13)12-17(24)15(10-20)18-21-16-8-4-3-7-14(16)19(25)22-18/h3-4,7-8,13,24H,2,5-6,9,11-12H2,1H3,(H,21,22,25)
InChIKeyAUTGSPQGDOJROI-UHFFFAOYSA-N
XLogP2.84
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.84
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'}

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

(Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
CID 135842102
3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
CID 137240773
3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile
CID 135538977
3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile
CID 4982560
2-(4-ethyl-2-methylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 167837886
methyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135883944
2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one
CID 136743347
2-(1-bromoethenyl)-3H-quinazolin-4-one
CID 136903471
4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide
CID 137225427
(E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135630440
N-(4-cyanophenyl)-2-(3-ethylpiperidin-1-yl)acetamide
CID 43430359
2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3H-quinazolin-4-one
CID 136911292

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpiperidin-1-yl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile?
The IUPAC name of 4-(3-ethylpiperidin-1-yl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile (CID 137136251) is 4-(3-ethylpiperidin-1-yl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile.
What is the SMILES notation for 4-(3-ethylpiperidin-1-yl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile?
The canonical SMILES for 4-(3-ethylpiperidin-1-yl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile is CCC1CCCN(CC(O)=C(C#N)c2nc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of 4-(3-ethylpiperidin-1-yl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile?
The InChIKey is AUTGSPQGDOJROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-2-13-6-5-9-23(11-13)12-17(24)15(10-20)18-21-16-8-4-3-7-14(16)19(25)22-18/h3-4,7-8,13,24H,2,5-6,9,11-12H2,1H3,(H,21,22,25).
What are the key properties of 4-(3-ethylpiperidin-1-yl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile?
4-(3-ethylpiperidin-1-yl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile has a molecular weight of 338.41 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpiperidin-1-yl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile is sourced from PubChem (CID 137136251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).