4-methyl-6-[5-(2-phenylethynyl)-2-pyridinyl]-4,6-diazaspiro[2.4]heptan-5-one

C19H17N3O — CID 53494158

IUPAC4-methyl-6-[5-(2-phenylethynyl)-2-pyridinyl]-4,6-diazaspiro[2.4]heptan-5-one
SMILESCN1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)CC12CC2
InChIInChI=1S/C19H17N3O/c1-21-18(23)22(14-19(21)11-12-19)17-10-9-16(13-20-17)8-7-15-5-3-2-4-6-15/h2-6,9-10,13H,11-12,14H2,1H3
InChIKeyYZHZQNRGXOPPNW-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.89
Rot. Bonds1

About 4-methyl-6-[5-(2-phenylethynyl)-2-pyridinyl]-4,6-diazaspiro[2.4]heptan-5-one

4-methyl-6-[5-(2-phenylethynyl)-2-pyridinyl]-4,6-diazaspiro[2.4]heptan-5-one (PubChem CID 53494158) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-methyl-6-[5-(2-phenylethynyl)-2-pyridinyl]-4,6-diazaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name4-methyl-6-[5-(2-phenylethynyl)-2-pyridinyl]-4,6-diazaspiro[2.4]heptan-5-one
PubChem CID53494158
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name4-methyl-6-[5-(2-phenylethynyl)-2-pyridinyl]-4,6-diazaspiro[2.4]heptan-5-one
SMILESCN1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)CC12CC2
InChIInChI=1S/C19H17N3O/c1-21-18(23)22(14-19(21)11-12-19)17-10-9-16(13-20-17)8-7-15-5-3-2-4-6-15/h2-6,9-10,13H,11-12,14H2,1H3
InChIKeyYZHZQNRGXOPPNW-UHFFFAOYSA-N
XLogP2.89
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[5-(2-phenylethynyl)-2-pyridinyl]-4,6-diazaspiro[2.4]heptan-5-one?
The IUPAC name of 4-methyl-6-[5-(2-phenylethynyl)-2-pyridinyl]-4,6-diazaspiro[2.4]heptan-5-one (CID 53494158) is 4-methyl-6-[5-(2-phenylethynyl)-2-pyridinyl]-4,6-diazaspiro[2.4]heptan-5-one.
What is the SMILES notation for 4-methyl-6-[5-(2-phenylethynyl)-2-pyridinyl]-4,6-diazaspiro[2.4]heptan-5-one?
The canonical SMILES for 4-methyl-6-[5-(2-phenylethynyl)-2-pyridinyl]-4,6-diazaspiro[2.4]heptan-5-one is CN1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)CC12CC2.
What is the InChIKey of 4-methyl-6-[5-(2-phenylethynyl)-2-pyridinyl]-4,6-diazaspiro[2.4]heptan-5-one?
The InChIKey is YZHZQNRGXOPPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c1-21-18(23)22(14-19(21)11-12-19)17-10-9-16(13-20-17)8-7-15-5-3-2-4-6-15/h2-6,9-10,13H,11-12,14H2,1H3.
What are the key properties of 4-methyl-6-[5-(2-phenylethynyl)-2-pyridinyl]-4,6-diazaspiro[2.4]heptan-5-one?
4-methyl-6-[5-(2-phenylethynyl)-2-pyridinyl]-4,6-diazaspiro[2.4]heptan-5-one has a molecular weight of 303.37 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[5-(2-phenylethynyl)-2-pyridinyl]-4,6-diazaspiro[2.4]heptan-5-one is sourced from PubChem (CID 53494158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).