2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)-N-(4-methylphenyl)acetamide

C19H20N4O2 — CID 91908629

IUPAC2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCC4)cc1
InChIInChI=1S/C19H20N4O2/c1-12-5-7-14(8-6-12)20-17(24)11-23-13(2)10-15-18(23)19(25)22-9-3-4-16(22)21-15/h5-8,10H,3-4,9,11H2,1-2H3,(H,20,24)
InChIKeyZMIGPTVRJSBLNZ-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.40
Rot. Bonds3

About 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)-N-(4-methylphenyl)acetamide

2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)-N-(4-methylphenyl)acetamide (PubChem CID 91908629) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)-N-(4-methylphenyl)acetamide
PubChem CID91908629
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCC4)cc1
InChIInChI=1S/C19H20N4O2/c1-12-5-7-14(8-6-12)20-17(24)11-23-13(2)10-15-18(23)19(25)22-9-3-4-16(22)21-15/h5-8,10H,3-4,9,11H2,1-2H3,(H,20,24)
InChIKeyZMIGPTVRJSBLNZ-UHFFFAOYSA-N
XLogP2.40
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)-N-(4-methylphenyl)acetamide (CID 91908629) is 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCC4)cc1.
What is the InChIKey of 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)-N-(4-methylphenyl)acetamide?
The InChIKey is ZMIGPTVRJSBLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-12-5-7-14(8-6-12)20-17(24)11-23-13(2)10-15-18(23)19(25)22-9-3-4-16(22)21-15/h5-8,10H,3-4,9,11H2,1-2H3,(H,20,24).
What are the key properties of 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)-N-(4-methylphenyl)acetamide?
2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)-N-(4-methylphenyl)acetamide has a molecular weight of 336.40 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 91908629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).