4-[[7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzonitrile

C18H23N3O2 — CID 3234643

IUPAC4-[[7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzonitrile
SMILESCOCC(=O)N1CCC2(CC1)CN(Cc1ccc(C#N)cc1)C2
InChIInChI=1S/C18H23N3O2/c1-23-12-17(22)21-8-6-18(7-9-21)13-20(14-18)11-16-4-2-15(10-19)3-5-16/h2-5H,6-9,11-14H2,1H3
InChIKeySWRHZAQFIFLLMY-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.63
Rot. Bonds4

About 4-[[7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzonitrile

4-[[7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzonitrile (PubChem CID 3234643) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[[7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzonitrile
PubChem CID3234643
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-[[7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzonitrile
SMILESCOCC(=O)N1CCC2(CC1)CN(Cc1ccc(C#N)cc1)C2
InChIInChI=1S/C18H23N3O2/c1-23-12-17(22)21-8-6-18(7-9-21)13-20(14-18)11-16-4-2-15(10-19)3-5-16/h2-5H,6-9,11-14H2,1H3
InChIKeySWRHZAQFIFLLMY-UHFFFAOYSA-N
XLogP1.63
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzonitrile (CID 3234643) is 4-[[7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzonitrile is COCC(=O)N1CCC2(CC1)CN(Cc1ccc(C#N)cc1)C2.
What is the InChIKey of 4-[[7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzonitrile?
The InChIKey is SWRHZAQFIFLLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-23-12-17(22)21-8-6-18(7-9-21)13-20(14-18)11-16-4-2-15(10-19)3-5-16/h2-5H,6-9,11-14H2,1H3.
What are the key properties of 4-[[7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzonitrile?
4-[[7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzonitrile has a molecular weight of 313.40 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzonitrile is sourced from PubChem (CID 3234643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).