(4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate

C24H24N4O2 — CID 18827369

IUPAC(4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
SMILESCC(C)c1ccc(OC(=O)C23CCC(C)(c4nc(C#N)c(C#N)nc42)C3(C)C)cc1
InChIInChI=1S/C24H24N4O2/c1-14(2)15-6-8-16(9-7-15)30-21(29)24-11-10-23(5,22(24,3)4)19-20(24)28-18(13-26)17(12-25)27-19/h6-9,14H,10-11H2,1-5H3
InChIKeyXWLSKPHPBGWLFA-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.28
Rot. Bonds3

About (4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate

(4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate (PubChem CID 18827369) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
PubChem CID18827369
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name(4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
SMILESCC(C)c1ccc(OC(=O)C23CCC(C)(c4nc(C#N)c(C#N)nc42)C3(C)C)cc1
InChIInChI=1S/C24H24N4O2/c1-14(2)15-6-8-16(9-7-15)30-21(29)24-11-10-23(5,22(24,3)4)19-20(24)28-18(13-26)17(12-25)27-19/h6-9,14H,10-11H2,1-5H3
InChIKeyXWLSKPHPBGWLFA-UHFFFAOYSA-N
XLogP4.28
TPSA99.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
The IUPAC name of (4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate (CID 18827369) is (4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate.
What is the SMILES notation for (4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
The canonical SMILES for (4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate is CC(C)c1ccc(OC(=O)C23CCC(C)(c4nc(C#N)c(C#N)nc42)C3(C)C)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
The InChIKey is XWLSKPHPBGWLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-14(2)15-6-8-16(9-7-15)30-21(29)24-11-10-23(5,22(24,3)4)19-20(24)28-18(13-26)17(12-25)27-19/h6-9,14H,10-11H2,1-5H3.
What are the key properties of (4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
(4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate is sourced from PubChem (CID 18827369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).