7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone

C21H20N4O4 — CID 14321196

IUPAC7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone
SMILESCc1ccc(C2NC(=O)NC(c3ccc(C)cc3)C23C(=O)NC(=O)NC3=O)cc1
InChIInChI=1S/C21H20N4O4/c1-11-3-7-13(8-4-11)15-21(17(26)24-20(29)25-18(21)27)16(23-19(28)22-15)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H2,22,23,28)(H2,24,25,26,27,29)
InChIKeyLLJSRJURUFTWMF-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.75
Rot. Bonds2

About 7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone

7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone (PubChem CID 14321196) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone.

Molecular Properties

Compound Name7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone
PubChem CID14321196
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone
SMILESCc1ccc(C2NC(=O)NC(c3ccc(C)cc3)C23C(=O)NC(=O)NC3=O)cc1
InChIInChI=1S/C21H20N4O4/c1-11-3-7-13(8-4-11)15-21(17(26)24-20(29)25-18(21)27)16(23-19(28)22-15)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H2,22,23,28)(H2,24,25,26,27,29)
InChIKeyLLJSRJURUFTWMF-UHFFFAOYSA-N
XLogP1.75
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone?
The IUPAC name of 7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone (CID 14321196) is 7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone.
What is the SMILES notation for 7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone?
The canonical SMILES for 7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone is Cc1ccc(C2NC(=O)NC(c3ccc(C)cc3)C23C(=O)NC(=O)NC3=O)cc1.
What is the InChIKey of 7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone?
The InChIKey is LLJSRJURUFTWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-11-3-7-13(8-4-11)15-21(17(26)24-20(29)25-18(21)27)16(23-19(28)22-15)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H2,22,23,28)(H2,24,25,26,27,29).
What are the key properties of 7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone?
7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone has a molecular weight of 392.42 g/mol, XLogP of 1.75, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone is sourced from PubChem (CID 14321196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).