3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile

C21H22N4O — CID 3688277

IUPAC3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1
InChIInChI=1S/C21H22N4O/c22-14-17-5-4-6-18(13-17)15-24-11-9-21(10-12-24)20(26)23-16-25(21)19-7-2-1-3-8-19/h1-8,13H,9-12,15-16H2,(H,23,26)
InChIKeyRWVPYWFQAKCKGR-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.49
Rot. Bonds3

About 3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile

3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile (PubChem CID 3688277) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile
PubChem CID3688277
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1
InChIInChI=1S/C21H22N4O/c22-14-17-5-4-6-18(13-17)15-24-11-9-21(10-12-24)20(26)23-16-25(21)19-7-2-1-3-8-19/h1-8,13H,9-12,15-16H2,(H,23,26)
InChIKeyRWVPYWFQAKCKGR-UHFFFAOYSA-N
XLogP2.49
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[[3-[(4-nitrophenoxy)methyl]phenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 46215965
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
methane;4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanenitrile
CID 161050495
3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 97385432
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 21453222
8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23377559
8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 154012135
1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 24735821
8-[(1-aminocyclopentyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 53470301
8-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 54025158
8-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 22022233

Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile?
The IUPAC name of 3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile (CID 3688277) is 3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile is N#Cc1cccc(CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1.
What is the InChIKey of 3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile?
The InChIKey is RWVPYWFQAKCKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c22-14-17-5-4-6-18(13-17)15-24-11-9-21(10-12-24)20(26)23-16-25(21)19-7-2-1-3-8-19/h1-8,13H,9-12,15-16H2,(H,23,26).
What are the key properties of 3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile?
3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile has a molecular weight of 346.43 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile is sourced from PubChem (CID 3688277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).