(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile

C20H25N3O2 — CID 155032191

IUPAC(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C(\c1cc(C(C)O)ncc1C)N1CCC2(CC1)CC2
InChIInChI=1S/C20H25N3O2/c1-13-12-22-18(15(3)25)10-16(13)19(17(11-21)14(2)24)23-8-6-20(4-5-20)7-9-23/h10,12,15,25H,4-9H2,1-3H3/b19-17+
InChIKeyKGAGUOGSMVMBPV-HTXNQAPBSA-N
MW339.44 g/mol
LogP3.14
Rot. Bonds4

About (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile

(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile (PubChem CID 155032191) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile
PubChem CID155032191
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C(\c1cc(C(C)O)ncc1C)N1CCC2(CC1)CC2
InChIInChI=1S/C20H25N3O2/c1-13-12-22-18(15(3)25)10-16(13)19(17(11-21)14(2)24)23-8-6-20(4-5-20)7-9-23/h10,12,15,25H,4-9H2,1-3H3/b19-17+
InChIKeyKGAGUOGSMVMBPV-HTXNQAPBSA-N
XLogP3.14
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile 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 (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile (CID 155032191) is (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile is CC(=O)/C(C#N)=C(\c1cc(C(C)O)ncc1C)N1CCC2(CC1)CC2.
What is the InChIKey of (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile?
The InChIKey is KGAGUOGSMVMBPV-HTXNQAPBSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13-12-22-18(15(3)25)10-16(13)19(17(11-21)14(2)24)23-8-6-20(4-5-20)7-9-23/h10,12,15,25H,4-9H2,1-3H3/b19-17+.
What are the key properties of (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile?
(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile has a molecular weight of 339.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 155032191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).