4-[(7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile

C21H27N3O — CID 24758865

IUPAC4-[(7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC23CCN(C2CCCCC2)C3=O)cc1
InChIInChI=1S/C21H27N3O/c22-15-17-7-9-18(10-8-17)16-23-13-4-11-21(23)12-14-24(20(21)25)19-5-2-1-3-6-19/h7-10,19H,1-6,11-14,16H2
InChIKeyKQTVBOYUIMMFGV-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.46
Rot. Bonds3

About 4-[(7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile

4-[(7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile (PubChem CID 24758865) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-[(7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile
PubChem CID24758865
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name4-[(7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC23CCN(C2CCCCC2)C3=O)cc1
InChIInChI=1S/C21H27N3O/c22-15-17-7-9-18(10-8-17)16-23-13-4-11-21(23)12-14-24(20(21)25)19-5-2-1-3-6-19/h7-10,19H,1-6,11-14,16H2
InChIKeyKQTVBOYUIMMFGV-UHFFFAOYSA-N
XLogP3.46
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(3aS,4R,7aR)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile
CID 127050022
1-[(4-Chlorophenyl)methyl]-7-cyclohexyl-1,7-diazaspiro[4.4]nonan-6-one
CID 24758866
7-Cyclohexyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 24759529
(S)-1-((2S,4S)-4-Phenethylamino-pyrrolidine-2-carbonyl)-pyrrolidine-2-carbonitrile
CID 44400555
3-[(2S,4S)-4-(4-cyanophenylmethyl)amino-2-pyrrolidinylcarbonyl]-1,3-thiazolidine
CID 44422485
3-{(2S,4S)-4-[N-(4-cyanophenylmethyl)-N-methylamino]-2-pyrrolidinylcarbonyl}-1,3-thiazolidine
CID 44422513
3-{(2S,4S)-4-[N-(4-cyanophenylmethyl)-N-isopropylamino]-2-pyrrolidinylcarbonyl}-1,3-thiazolidine
CID 44422514
3-{(2S,4S)-4-[N-butyl-N-(4-cyanophenylmethyl)amino]-2-pyrrolidinylcarbonyl}-1,3-thiazolidine
CID 44422518
3-{(2S,4S)-4-[bis(4-cyanophenylmethyl)]amino-2-pyrrolidinylcarbonyl}-1,3-thiazolidine
CID 44422519
3-{(2S,4S)-4-[N-(carbamoylmethyl)-N-(4-cyanophenylmethyl)amino]-2-pyrrolidinylcarbonyl}-1,3-thiazolidine
CID 44422523
(S)-1-((S)-1-Benzoyl-pyrrolidine-2-carbonyl)-pyrrolidine-2-carbonitrile
CID 44398072
(S)-1-((2S,4S)-4-Benzylamino-pyrrolidine-2-carbonyl)-pyrrolidine-2-carbonitrile
CID 44400574

Frequently Asked Questions

What is the IUPAC name of 4-[(7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile (CID 24758865) is 4-[(7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCCC23CCN(C2CCCCC2)C3=O)cc1.
What is the InChIKey of 4-[(7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile?
The InChIKey is KQTVBOYUIMMFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c22-15-17-7-9-18(10-8-17)16-23-13-4-11-21(23)12-14-24(20(21)25)19-5-2-1-3-6-19/h7-10,19H,1-6,11-14,16H2.
What are the key properties of 4-[(7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile?
4-[(7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile has a molecular weight of 337.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 24758865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).