2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile

C25H27ClN2O2 — CID 162438779

IUPAC2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile
SMILESCC(C)c1ccc(C(=O)N2CCC(Oc3ccc(C#N)c(Cl)c3)C3(CCC3)C2)cc1
InChIInChI=1S/C25H27ClN2O2/c1-17(2)18-4-6-19(7-5-18)24(29)28-13-10-23(25(16-28)11-3-12-25)30-21-9-8-20(15-27)22(26)14-21/h4-9,14,17,23H,3,10-13,16H2,1-2H3
InChIKeyRIHHQIYGQGKSIJ-UHFFFAOYSA-N
MW422.96 g/mol
LogP5.80
Rot. Bonds4

About 2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile

2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile (PubChem CID 162438779) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile
PubChem CID162438779
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC Name2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile
SMILESCC(C)c1ccc(C(=O)N2CCC(Oc3ccc(C#N)c(Cl)c3)C3(CCC3)C2)cc1
InChIInChI=1S/C25H27ClN2O2/c1-17(2)18-4-6-19(7-5-18)24(29)28-13-10-23(25(16-28)11-3-12-25)30-21-9-8-20(15-27)22(26)14-21/h4-9,14,17,23H,3,10-13,16H2,1-2H3
InChIKeyRIHHQIYGQGKSIJ-UHFFFAOYSA-N
XLogP5.80
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile with MolForge

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Related Compounds

2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 162438843
4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
CID 170199196
4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile
CID 155219191
N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 166847211
N-(3-chloro-4-cyanophenyl)-2-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]acetamide
CID 35207918
[(3R)-3-aminopyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone;hydrochloride
CID 119413093
[(3S)-3-fluoropyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 176746595
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-propan-2-ylbenzenesulfonamide
CID 169022571
(4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate
CID 162438921
(3-methylazetidin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 176864535
(4-propan-2-ylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 18228909
4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile
CID 170398588

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile?
The IUPAC name of 2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile (CID 162438779) is 2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile is CC(C)c1ccc(C(=O)N2CCC(Oc3ccc(C#N)c(Cl)c3)C3(CCC3)C2)cc1.
What is the InChIKey of 2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile?
The InChIKey is RIHHQIYGQGKSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c1-17(2)18-4-6-19(7-5-18)24(29)28-13-10-23(25(16-28)11-3-12-25)30-21-9-8-20(15-27)22(26)14-21/h4-9,14,17,23H,3,10-13,16H2,1-2H3.
What are the key properties of 2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile?
2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile has a molecular weight of 422.96 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[6-(4-propan-2-ylbenzoyl)-6-azaspiro[3.5]nonan-9-yl]oxy]benzonitrile is sourced from PubChem (CID 162438779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).