4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile

C20H24N4O3 — CID 165417513

IUPAC4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile
SMILESCC(C)CN1C(=O)N(C)C(=O)C12CCN(C(=O)c1ccc(C#N)cc1)CC2
InChIInChI=1S/C20H24N4O3/c1-14(2)13-24-19(27)22(3)18(26)20(24)8-10-23(11-9-20)17(25)16-6-4-15(12-21)5-7-16/h4-7,14H,8-11,13H2,1-3H3
InChIKeyLRQLTYLCNMTIHP-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.08
Rot. Bonds3

About 4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile

4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile (PubChem CID 165417513) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile
PubChem CID165417513
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile
SMILESCC(C)CN1C(=O)N(C)C(=O)C12CCN(C(=O)c1ccc(C#N)cc1)CC2
InChIInChI=1S/C20H24N4O3/c1-14(2)13-24-19(27)22(3)18(26)20(24)8-10-23(11-9-20)17(25)16-6-4-15(12-21)5-7-16/h4-7,14H,8-11,13H2,1-3H3
InChIKeyLRQLTYLCNMTIHP-UHFFFAOYSA-N
XLogP2.08
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
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 4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile?
The IUPAC name of 4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile (CID 165417513) is 4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile.
What is the SMILES notation for 4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile?
The canonical SMILES for 4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile is CC(C)CN1C(=O)N(C)C(=O)C12CCN(C(=O)c1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile?
The InChIKey is LRQLTYLCNMTIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-14(2)13-24-19(27)22(3)18(26)20(24)8-10-23(11-9-20)17(25)16-6-4-15(12-21)5-7-16/h4-7,14H,8-11,13H2,1-3H3.
What are the key properties of 4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile?
4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile has a molecular weight of 368.44 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile is sourced from PubChem (CID 165417513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).