(2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate

C31H34N4O4 — CID 20738893

IUPAC(2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate
SMILESCC(=O)Nc1ccccc1C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)nc(=O)n2C1
InChIInChI=1S/C31H34N4O4/c1-17-10-12-22(13-11-17)28-33-29-26(30(37)39-27-19(3)14-18(2)15-20(27)4)24(16-35(29)31(38)34-28)23-8-6-7-9-25(23)32-21(5)36/h6-13,18-20,27H,14-16H2,1-5H3,(H,32,36)
InChIKeyOCVROIYZINQZDK-UHFFFAOYSA-N
MW526.64 g/mol
LogP5.11
Rot. Bonds5

About (2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate

(2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate (PubChem CID 20738893) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate
PubChem CID20738893
Molecular FormulaC31H34N4O4
Molecular Weight526.64 g/mol
Exact Mass526.26
IUPAC Name(2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate
SMILESCC(=O)Nc1ccccc1C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)nc(=O)n2C1
InChIInChI=1S/C31H34N4O4/c1-17-10-12-22(13-11-17)28-33-29-26(30(37)39-27-19(3)14-18(2)15-20(27)4)24(16-35(29)31(38)34-28)23-8-6-7-9-25(23)32-21(5)36/h6-13,18-20,27H,14-16H2,1-5H3,(H,32,36)
InChIKeyOCVROIYZINQZDK-UHFFFAOYSA-N
XLogP5.11
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate (CID 20738893) is (2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate is CC(=O)Nc1ccccc1C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)nc(=O)n2C1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate?
The InChIKey is OCVROIYZINQZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-17-10-12-22(13-11-17)28-33-29-26(30(37)39-27-19(3)14-18(2)15-20(27)4)24(16-35(29)31(38)34-28)23-8-6-7-9-25(23)32-21(5)36/h6-13,18-20,27H,14-16H2,1-5H3,(H,32,36).
What are the key properties of (2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate?
(2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate has a molecular weight of 526.64 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate is sourced from PubChem (CID 20738893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).