N-ethyl-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(3-methylphenyl)acetamide

C23H28N4O2 — CID 91908714

IUPACN-ethyl-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(3-methylphenyl)acetamide
SMILESCCN(C(=O)Cn1c(C)cc2nc3n(c(=O)c21)CCCCC3)c1cccc(C)c1
InChIInChI=1S/C23H28N4O2/c1-4-25(18-10-8-9-16(2)13-18)21(28)15-27-17(3)14-19-22(27)23(29)26-12-7-5-6-11-20(26)24-19/h8-10,13-14H,4-7,11-12,15H2,1-3H3
InChIKeyRANVVPGUXXOVHR-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.59
Rot. Bonds4

About N-ethyl-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(3-methylphenyl)acetamide

N-ethyl-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(3-methylphenyl)acetamide (PubChem CID 91908714) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-ethyl-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-ethyl-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(3-methylphenyl)acetamide
PubChem CID91908714
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC NameN-ethyl-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(3-methylphenyl)acetamide
SMILESCCN(C(=O)Cn1c(C)cc2nc3n(c(=O)c21)CCCCC3)c1cccc(C)c1
InChIInChI=1S/C23H28N4O2/c1-4-25(18-10-8-9-16(2)13-18)21(28)15-27-17(3)14-19-22(27)23(29)26-12-7-5-6-11-20(26)24-19/h8-10,13-14H,4-7,11-12,15H2,1-3H3
InChIKeyRANVVPGUXXOVHR-UHFFFAOYSA-N
XLogP3.59
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(3-methylphenyl)acetamide?
The IUPAC name of N-ethyl-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(3-methylphenyl)acetamide (CID 91908714) is N-ethyl-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(3-methylphenyl)acetamide.
What is the SMILES notation for N-ethyl-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(3-methylphenyl)acetamide?
The canonical SMILES for N-ethyl-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(3-methylphenyl)acetamide is CCN(C(=O)Cn1c(C)cc2nc3n(c(=O)c21)CCCCC3)c1cccc(C)c1.
What is the InChIKey of N-ethyl-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(3-methylphenyl)acetamide?
The InChIKey is RANVVPGUXXOVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-4-25(18-10-8-9-16(2)13-18)21(28)15-27-17(3)14-19-22(27)23(29)26-12-7-5-6-11-20(26)24-19/h8-10,13-14H,4-7,11-12,15H2,1-3H3.
What are the key properties of N-ethyl-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(3-methylphenyl)acetamide?
N-ethyl-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(3-methylphenyl)acetamide has a molecular weight of 392.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 91908714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).