4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile

C20H27N3O2 — CID 3233714

IUPAC4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESCOCC(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C20H27N3O2/c1-25-16-19(24)23-12-8-20(9-13-23)6-10-22(11-7-20)15-18-4-2-17(14-21)3-5-18/h2-5H,6-13,15-16H2,1H3
InChIKeyHWRZVKYGDILQIE-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.41
Rot. Bonds4

About 4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile

4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (PubChem CID 3233714) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
PubChem CID3233714
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESCOCC(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C20H27N3O2/c1-25-16-19(24)23-12-8-20(9-13-23)6-10-22(11-7-20)15-18-4-2-17(14-21)3-5-18/h2-5H,6-13,15-16H2,1H3
InChIKeyHWRZVKYGDILQIE-UHFFFAOYSA-N
XLogP2.41
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile 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 4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (CID 3233714) is 4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is COCC(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The InChIKey is HWRZVKYGDILQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-25-16-19(24)23-12-8-20(9-13-23)6-10-22(11-7-20)15-18-4-2-17(14-21)3-5-18/h2-5H,6-13,15-16H2,1H3.
What are the key properties of 4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile has a molecular weight of 341.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methoxyacetyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is sourced from PubChem (CID 3233714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).