2-[5-[(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)methyl]furan-2-yl]benzonitrile

C23H28N4O2 — CID 138387730

IUPAC2-[5-[(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)methyl]furan-2-yl]benzonitrile
SMILESCC1(C)CNC(=O)C2(CCN(Cc3ccc(-c4ccccc4C#N)o3)CC2)NC1
InChIInChI=1S/C23H28N4O2/c1-22(2)15-25-21(28)23(26-16-22)9-11-27(12-10-23)14-18-7-8-20(29-18)19-6-4-3-5-17(19)13-24/h3-8,26H,9-12,14-16H2,1-2H3,(H,25,28)
InChIKeyFUXRBGDTNHBMLY-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.90
Rot. Bonds3

About 2-[5-[(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)methyl]furan-2-yl]benzonitrile

2-[5-[(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)methyl]furan-2-yl]benzonitrile (PubChem CID 138387730) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[5-[(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)methyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)methyl]furan-2-yl]benzonitrile
PubChem CID138387730
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-[5-[(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)methyl]furan-2-yl]benzonitrile
SMILESCC1(C)CNC(=O)C2(CCN(Cc3ccc(-c4ccccc4C#N)o3)CC2)NC1
InChIInChI=1S/C23H28N4O2/c1-22(2)15-25-21(28)23(26-16-22)9-11-27(12-10-23)14-18-7-8-20(29-18)19-6-4-3-5-17(19)13-24/h3-8,26H,9-12,14-16H2,1-2H3,(H,25,28)
InChIKeyFUXRBGDTNHBMLY-UHFFFAOYSA-N
XLogP2.90
TPSA81.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-[[5-(2-cyanophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 56719656
9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56758826
2-[5-[[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzonitrile
CID 99953712
2-[5-[[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]methyl]furan-2-yl]benzonitrile
CID 50979162
2-[5-[[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]furan-2-yl]benzonitrile
CID 95729395
2-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]phenyl]-3H-isoindol-1-one
CID 169002889
2-[5-[[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]furan-2-yl]benzonitrile
CID 56902027
2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile
CID 133122364
2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile
CID 99946574
2-[[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 82147862
1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046247
6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942221

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)methyl]furan-2-yl]benzonitrile?
The IUPAC name of 2-[5-[(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)methyl]furan-2-yl]benzonitrile (CID 138387730) is 2-[5-[(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)methyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 2-[5-[(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)methyl]furan-2-yl]benzonitrile?
The canonical SMILES for 2-[5-[(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)methyl]furan-2-yl]benzonitrile is CC1(C)CNC(=O)C2(CCN(Cc3ccc(-c4ccccc4C#N)o3)CC2)NC1.
What is the InChIKey of 2-[5-[(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)methyl]furan-2-yl]benzonitrile?
The InChIKey is FUXRBGDTNHBMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-22(2)15-25-21(28)23(26-16-22)9-11-27(12-10-23)14-18-7-8-20(29-18)19-6-4-3-5-17(19)13-24/h3-8,26H,9-12,14-16H2,1-2H3,(H,25,28).
What are the key properties of 2-[5-[(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)methyl]furan-2-yl]benzonitrile?
2-[5-[(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)methyl]furan-2-yl]benzonitrile has a molecular weight of 392.50 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 138387730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).