4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid

C19H21N3O3 — CID 155032312

IUPAC4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid
SMILESCC(=O)/C(C#N)=C(\c1cc(C(=O)O)ncc1C)N1CCC2(CC1)CC2
InChIInChI=1S/C19H21N3O3/c1-12-11-21-16(18(24)25)9-14(12)17(15(10-20)13(2)23)22-7-5-19(3-4-19)6-8-22/h9,11H,3-8H2,1-2H3,(H,24,25)/b17-15+
InChIKeyAMRYXOISNXPRIG-BMRADRMJSA-N
MW339.40 g/mol
LogP2.79
Rot. Bonds4

About 4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid

4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid (PubChem CID 155032312) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid
PubChem CID155032312
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid
SMILESCC(=O)/C(C#N)=C(\c1cc(C(=O)O)ncc1C)N1CCC2(CC1)CC2
InChIInChI=1S/C19H21N3O3/c1-12-11-21-16(18(24)25)9-14(12)17(15(10-20)13(2)23)22-7-5-19(3-4-19)6-8-22/h9,11H,3-8H2,1-2H3,(H,24,25)/b17-15+
InChIKeyAMRYXOISNXPRIG-BMRADRMJSA-N
XLogP2.79
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid?
The IUPAC name of 4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid (CID 155032312) is 4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid?
The canonical SMILES for 4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid is CC(=O)/C(C#N)=C(\c1cc(C(=O)O)ncc1C)N1CCC2(CC1)CC2.
What is the InChIKey of 4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid?
The InChIKey is AMRYXOISNXPRIG-BMRADRMJSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12-11-21-16(18(24)25)9-14(12)17(15(10-20)13(2)23)22-7-5-19(3-4-19)6-8-22/h9,11H,3-8H2,1-2H3,(H,24,25)/b17-15+.
What are the key properties of 4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid?
4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 155032312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).