(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile

C22H27N3O2 — CID 155119073

IUPAC(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C(\c1cc([C@H](O)C2CC2)ncc1C)N1CCC2(CC1)CC2
InChIInChI=1S/C22H27N3O2/c1-14-13-24-19(21(27)16-3-4-16)11-17(14)20(18(12-23)15(2)26)25-9-7-22(5-6-22)8-10-25/h11,13,16,21,27H,3-10H2,1-2H3/b20-18+/t21-/m1/s1
InChIKeyRYYMRAGAUXDVSE-BIZYMNTOSA-N
MW365.48 g/mol
LogP3.53
Rot. Bonds5

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

(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile (PubChem CID 155119073) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile
PubChem CID155119073
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C(\c1cc([C@H](O)C2CC2)ncc1C)N1CCC2(CC1)CC2
InChIInChI=1S/C22H27N3O2/c1-14-13-24-19(21(27)16-3-4-16)11-17(14)20(18(12-23)15(2)26)25-9-7-22(5-6-22)8-10-25/h11,13,16,21,27H,3-10H2,1-2H3/b20-18+/t21-/m1/s1
InChIKeyRYYMRAGAUXDVSE-BIZYMNTOSA-N
XLogP3.53
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.53
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-[(R)-cyclopropyl(hydroxy)methyl]-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-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile (CID 155119073) is (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile is CC(=O)/C(C#N)=C(\c1cc([C@H](O)C2CC2)ncc1C)N1CCC2(CC1)CC2.
What is the InChIKey of (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile?
The InChIKey is RYYMRAGAUXDVSE-BIZYMNTOSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-14-13-24-19(21(27)16-3-4-16)11-17(14)20(18(12-23)15(2)26)25-9-7-22(5-6-22)8-10-25/h11,13,16,21,27H,3-10H2,1-2H3/b20-18+/t21-/m1/s1.
What are the key properties of (2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile?
(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile has a molecular weight of 365.48 g/mol, XLogP of 3.53, 5 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-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 155119073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).