1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-diazaspiro[4.4]nonan-2-one

C21H21N3O — CID 53494022

IUPAC1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-diazaspiro[4.4]nonan-2-one
SMILESCN1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)CC12CCCC2
InChIInChI=1S/C21H21N3O/c1-23-20(25)24(16-21(23)13-5-6-14-21)19-12-11-18(15-22-19)10-9-17-7-3-2-4-8-17/h2-4,7-8,11-12,15H,5-6,13-14,16H2,1H3
InChIKeyDPZBOPXKAJUVNN-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.67
Rot. Bonds1

About 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-diazaspiro[4.4]nonan-2-one

1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-diazaspiro[4.4]nonan-2-one (PubChem CID 53494022) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-diazaspiro[4.4]nonan-2-one
PubChem CID53494022
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-diazaspiro[4.4]nonan-2-one
SMILESCN1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)CC12CCCC2
InChIInChI=1S/C21H21N3O/c1-23-20(25)24(16-21(23)13-5-6-14-21)19-12-11-18(15-22-19)10-9-17-7-3-2-4-8-17/h2-4,7-8,11-12,15H,5-6,13-14,16H2,1H3
InChIKeyDPZBOPXKAJUVNN-UHFFFAOYSA-N
XLogP3.67
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.67
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 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-diazaspiro[4.4]nonan-2-one?
The IUPAC name of 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-diazaspiro[4.4]nonan-2-one (CID 53494022) is 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-diazaspiro[4.4]nonan-2-one is CN1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)CC12CCCC2.
What is the InChIKey of 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-diazaspiro[4.4]nonan-2-one?
The InChIKey is DPZBOPXKAJUVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-23-20(25)24(16-21(23)13-5-6-14-21)19-12-11-18(15-22-19)10-9-17-7-3-2-4-8-17/h2-4,7-8,11-12,15H,5-6,13-14,16H2,1H3.
What are the key properties of 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-diazaspiro[4.4]nonan-2-one?
1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-diazaspiro[4.4]nonan-2-one has a molecular weight of 331.42 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 53494022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).