(3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile

C21H25N3O2 — CID 156819418

IUPAC(3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C(\C=CC)C1CC(O)(c2cccc(N3CCOCC3)n2)C1
InChIInChI=1S/C21H25N3O2/c1-3-5-17(12-16(2)15-22)18-13-21(25,14-18)19-6-4-7-20(23-19)24-8-10-26-11-9-24/h3-7,12,18,25H,2,8-11,13-14H2,1H3/b5-3?,17-12+
InChIKeyONKINPOFXWJCNK-LGRLHCBPSA-N
MW351.45 g/mol
LogP3.10
Rot. Bonds5

About (3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile

(3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile (PubChem CID 156819418) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile
PubChem CID156819418
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C(\C=CC)C1CC(O)(c2cccc(N3CCOCC3)n2)C1
InChIInChI=1S/C21H25N3O2/c1-3-5-17(12-16(2)15-22)18-13-21(25,14-18)19-6-4-7-20(23-19)24-8-10-26-11-9-24/h3-7,12,18,25H,2,8-11,13-14H2,1H3/b5-3?,17-12+
InChIKeyONKINPOFXWJCNK-LGRLHCBPSA-N
XLogP3.10
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile?
The IUPAC name of (3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile (CID 156819418) is (3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile.
What is the SMILES notation for (3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile?
The canonical SMILES for (3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile is C=C(C#N)/C=C(\C=CC)C1CC(O)(c2cccc(N3CCOCC3)n2)C1.
What is the InChIKey of (3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile?
The InChIKey is ONKINPOFXWJCNK-LGRLHCBPSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-3-5-17(12-16(2)15-22)18-13-21(25,14-18)19-6-4-7-20(23-19)24-8-10-26-11-9-24/h3-7,12,18,25H,2,8-11,13-14H2,1H3/b5-3?,17-12+.
What are the key properties of (3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile?
(3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile has a molecular weight of 351.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile is sourced from PubChem (CID 156819418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).