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

C20H25N3O3 — CID 138518509

IUPAC(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1,2-dihydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C(\c1cc(C(O)CO)ncc1C)N1CCC2(CC1)CC2
InChIInChI=1S/C20H25N3O3/c1-13-11-22-17(18(26)12-24)9-15(13)19(16(10-21)14(2)25)23-7-5-20(3-4-20)6-8-23/h9,11,18,24,26H,3-8,12H2,1-2H3/b19-16+
InChIKeyXOKWEHYELFQULS-KNTRCKAVSA-N
MW355.44 g/mol
LogP2.12
Rot. Bonds5

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

(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1,2-dihydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile (PubChem CID 138518509) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1,2-dihydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1,2-dihydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile
PubChem CID138518509
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1,2-dihydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C(\c1cc(C(O)CO)ncc1C)N1CCC2(CC1)CC2
InChIInChI=1S/C20H25N3O3/c1-13-11-22-17(18(26)12-24)9-15(13)19(16(10-21)14(2)25)23-7-5-20(3-4-20)6-8-23/h9,11,18,24,26H,3-8,12H2,1-2H3/b19-16+
InChIKeyXOKWEHYELFQULS-KNTRCKAVSA-N
XLogP2.12
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,2-dihydroxyethyl)-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-(1,2-dihydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1,2-dihydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile (CID 138518509) is (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1,2-dihydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1,2-dihydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1,2-dihydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile is CC(=O)/C(C#N)=C(\c1cc(C(O)CO)ncc1C)N1CCC2(CC1)CC2.
What is the InChIKey of (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1,2-dihydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile?
The InChIKey is XOKWEHYELFQULS-KNTRCKAVSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13-11-22-17(18(26)12-24)9-15(13)19(16(10-21)14(2)25)23-7-5-20(3-4-20)6-8-23/h9,11,18,24,26H,3-8,12H2,1-2H3/b19-16+.
What are the key properties of (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1,2-dihydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile?
(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1,2-dihydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile has a molecular weight of 355.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1,2-dihydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 138518509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).