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

C18H20N4O2 — CID 135842102

IUPAC(Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
SMILESCC1CCCN(C/C(O)=C(\C#N)c2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C18H20N4O2/c1-12-5-4-8-22(10-12)11-16(23)14(9-19)17-20-15-7-3-2-6-13(15)18(24)21-17/h2-3,6-7,12,23H,4-5,8,10-11H2,1H3,(H,20,21,24)/b16-14-
InChIKeyLLJHBLMREAKMEM-PEZBUJJGSA-N
MW324.38 g/mol
LogP2.45
Rot. Bonds3

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

(Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile (PubChem CID 135842102) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
PubChem CID135842102
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
SMILESCC1CCCN(C/C(O)=C(\C#N)c2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C18H20N4O2/c1-12-5-4-8-22(10-12)11-16(23)14(9-19)17-20-15-7-3-2-6-13(15)18(24)21-17/h2-3,6-7,12,23H,4-5,8,10-11H2,1H3,(H,20,21,24)/b16-14-
InChIKeyLLJHBLMREAKMEM-PEZBUJJGSA-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'}

Analyze (Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile with MolForge

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Launch Full Analysis

Related Compounds

4-(3-ethylpiperidin-1-yl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
CID 137136251
3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
CID 137240773
3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile
CID 4982560
3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile
CID 135538977
N-[(2S)-1-[(3S)-3-methylpiperidin-1-yl]propan-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 136696915
2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 17445386
2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3H-quinazolin-4-one
CID 136911292
(E)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135602734
2-(4-ethyl-2-methylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 167837886
3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one
CID 92589759
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831927
N-(1,3-benzoxazol-2-ylmethyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 91792073

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile?
The IUPAC name of (Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile (CID 135842102) is (Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile?
The canonical SMILES for (Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile is CC1CCCN(C/C(O)=C(\C#N)c2nc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of (Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile?
The InChIKey is LLJHBLMREAKMEM-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12-5-4-8-22(10-12)11-16(23)14(9-19)17-20-15-7-3-2-6-13(15)18(24)21-17/h2-3,6-7,12,23H,4-5,8,10-11H2,1H3,(H,20,21,24)/b16-14-.
What are the key properties of (Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile?
(Z)-3-hydroxy-4-(3-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 (Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile is sourced from PubChem (CID 135842102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).