N-[2-[2-(4-methylphenyl)-4-oxo-8-(2,4,6-trimethylcyclohexyl)oxycarbonyl-6H-pyrrolo[1,2-a][1,3,5]triazin-7-yl]phenyl]ethanimidate

C31H33N4O4- — CID 20738892

IUPACN-[2-[2-(4-methylphenyl)-4-oxo-8-(2,4,6-trimethylcyclohexyl)oxycarbonyl-6H-pyrrolo[1,2-a][1,3,5]triazin-7-yl]phenyl]ethanimidate
SMILESC/C([O-])=N/c1ccccc1C1=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)/p-1
InChIKeyOCVROIYZINQZDK-UHFFFAOYSA-M
MW525.63 g/mol
LogP4.56
Rot. Bonds5

About N-[2-[2-(4-methylphenyl)-4-oxo-8-(2,4,6-trimethylcyclohexyl)oxycarbonyl-6H-pyrrolo[1,2-a][1,3,5]triazin-7-yl]phenyl]ethanimidate

N-[2-[2-(4-methylphenyl)-4-oxo-8-(2,4,6-trimethylcyclohexyl)oxycarbonyl-6H-pyrrolo[1,2-a][1,3,5]triazin-7-yl]phenyl]ethanimidate (PubChem CID 20738892) has the molecular formula C31H33N4O4- and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[2-[2-(4-methylphenyl)-4-oxo-8-(2,4,6-trimethylcyclohexyl)oxycarbonyl-6H-pyrrolo[1,2-a][1,3,5]triazin-7-yl]phenyl]ethanimidate.

Molecular Properties

Compound NameN-[2-[2-(4-methylphenyl)-4-oxo-8-(2,4,6-trimethylcyclohexyl)oxycarbonyl-6H-pyrrolo[1,2-a][1,3,5]triazin-7-yl]phenyl]ethanimidate
PubChem CID20738892
Molecular FormulaC31H33N4O4-
Molecular Weight525.63 g/mol
Exact Mass525.25
IUPAC NameN-[2-[2-(4-methylphenyl)-4-oxo-8-(2,4,6-trimethylcyclohexyl)oxycarbonyl-6H-pyrrolo[1,2-a][1,3,5]triazin-7-yl]phenyl]ethanimidate
SMILESC/C([O-])=N/c1ccccc1C1=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)/p-1
InChIKeyOCVROIYZINQZDK-UHFFFAOYSA-M
XLogP4.56
TPSA109.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methylphenyl)-4-oxo-8-(2,4,6-trimethylcyclohexyl)oxycarbonyl-6H-pyrrolo[1,2-a][1,3,5]triazin-7-yl]phenyl]ethanimidate?
The IUPAC name of N-[2-[2-(4-methylphenyl)-4-oxo-8-(2,4,6-trimethylcyclohexyl)oxycarbonyl-6H-pyrrolo[1,2-a][1,3,5]triazin-7-yl]phenyl]ethanimidate (CID 20738892) is N-[2-[2-(4-methylphenyl)-4-oxo-8-(2,4,6-trimethylcyclohexyl)oxycarbonyl-6H-pyrrolo[1,2-a][1,3,5]triazin-7-yl]phenyl]ethanimidate.
What is the SMILES notation for N-[2-[2-(4-methylphenyl)-4-oxo-8-(2,4,6-trimethylcyclohexyl)oxycarbonyl-6H-pyrrolo[1,2-a][1,3,5]triazin-7-yl]phenyl]ethanimidate?
The canonical SMILES for N-[2-[2-(4-methylphenyl)-4-oxo-8-(2,4,6-trimethylcyclohexyl)oxycarbonyl-6H-pyrrolo[1,2-a][1,3,5]triazin-7-yl]phenyl]ethanimidate is C/C([O-])=N/c1ccccc1C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)nc(=O)n2C1.
What is the InChIKey of N-[2-[2-(4-methylphenyl)-4-oxo-8-(2,4,6-trimethylcyclohexyl)oxycarbonyl-6H-pyrrolo[1,2-a][1,3,5]triazin-7-yl]phenyl]ethanimidate?
The InChIKey is OCVROIYZINQZDK-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of N-[2-[2-(4-methylphenyl)-4-oxo-8-(2,4,6-trimethylcyclohexyl)oxycarbonyl-6H-pyrrolo[1,2-a][1,3,5]triazin-7-yl]phenyl]ethanimidate?
N-[2-[2-(4-methylphenyl)-4-oxo-8-(2,4,6-trimethylcyclohexyl)oxycarbonyl-6H-pyrrolo[1,2-a][1,3,5]triazin-7-yl]phenyl]ethanimidate has a molecular weight of 525.63 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methylphenyl)-4-oxo-8-(2,4,6-trimethylcyclohexyl)oxycarbonyl-6H-pyrrolo[1,2-a][1,3,5]triazin-7-yl]phenyl]ethanimidate is sourced from PubChem (CID 20738892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).