3-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile

C17H22N2O — CID 110197973

IUPAC3-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile
SMILESCOC1CCC12CCN(Cc1cccc(C#N)c1)CC2
InChIInChI=1S/C17H22N2O/c1-20-16-5-6-17(16)7-9-19(10-8-17)13-15-4-2-3-14(11-15)12-18/h2-4,11,16H,5-10,13H2,1H3
InChIKeyQFRITFIETFSMPB-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.95
Rot. Bonds3

About 3-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile

3-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile (PubChem CID 110197973) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile
PubChem CID110197973
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile
SMILESCOC1CCC12CCN(Cc1cccc(C#N)c1)CC2
InChIInChI=1S/C17H22N2O/c1-20-16-5-6-17(16)7-9-19(10-8-17)13-15-4-2-3-14(11-15)12-18/h2-4,11,16H,5-10,13H2,1H3
InChIKeyQFRITFIETFSMPB-UHFFFAOYSA-N
XLogP2.95
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile?
The IUPAC name of 3-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile (CID 110197973) is 3-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile is COC1CCC12CCN(Cc1cccc(C#N)c1)CC2.
What is the InChIKey of 3-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile?
The InChIKey is QFRITFIETFSMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-20-16-5-6-17(16)7-9-19(10-8-17)13-15-4-2-3-14(11-15)12-18/h2-4,11,16H,5-10,13H2,1H3.
What are the key properties of 3-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile?
3-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile has a molecular weight of 270.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile is sourced from PubChem (CID 110197973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).