2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile

C17H20N4O2 — CID 71928181

IUPAC2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile
SMILESCC(C)N1C(=O)NC2(CCN(Cc3ccccc3C#N)C2)C1=O
InChIInChI=1S/C17H20N4O2/c1-12(2)21-15(22)17(19-16(21)23)7-8-20(11-17)10-14-6-4-3-5-13(14)9-18/h3-6,12H,7-8,10-11H2,1-2H3,(H,19,23)
InChIKeyPDFRVJHJPFSWMQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.46
Rot. Bonds3

About 2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile

2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile (PubChem CID 71928181) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile
PubChem CID71928181
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile
SMILESCC(C)N1C(=O)NC2(CCN(Cc3ccccc3C#N)C2)C1=O
InChIInChI=1S/C17H20N4O2/c1-12(2)21-15(22)17(19-16(21)23)7-8-20(11-17)10-14-6-4-3-5-13(14)9-18/h3-6,12H,7-8,10-11H2,1-2H3,(H,19,23)
InChIKeyPDFRVJHJPFSWMQ-UHFFFAOYSA-N
XLogP1.46
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile?
The IUPAC name of 2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile (CID 71928181) is 2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile is CC(C)N1C(=O)NC2(CCN(Cc3ccccc3C#N)C2)C1=O.
What is the InChIKey of 2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile?
The InChIKey is PDFRVJHJPFSWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-12(2)21-15(22)17(19-16(21)23)7-8-20(11-17)10-14-6-4-3-5-13(14)9-18/h3-6,12H,7-8,10-11H2,1-2H3,(H,19,23).
What are the key properties of 2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile?
2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile has a molecular weight of 312.37 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile is sourced from PubChem (CID 71928181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).