2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide

C22H26N4O2 — CID 91908685

IUPAC2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)NCCCc1ccccc1)CCCC3
InChIInChI=1S/C22H26N4O2/c1-16-14-18-21(22(28)25-13-6-5-11-19(25)24-18)26(16)15-20(27)23-12-7-10-17-8-3-2-4-9-17/h2-4,8-9,14H,5-7,10-13,15H2,1H3,(H,23,27)
InChIKeyZLVPHQLLEUVYMW-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.59
Rot. Bonds6

About 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide

2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide (PubChem CID 91908685) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide
PubChem CID91908685
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)NCCCc1ccccc1)CCCC3
InChIInChI=1S/C22H26N4O2/c1-16-14-18-21(22(28)25-13-6-5-11-19(25)24-18)26(16)15-20(27)23-12-7-10-17-8-3-2-4-9-17/h2-4,8-9,14H,5-7,10-13,15H2,1H3,(H,23,27)
InChIKeyZLVPHQLLEUVYMW-UHFFFAOYSA-N
XLogP2.59
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide (CID 91908685) is 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide is Cc1cc2nc3n(c(=O)c2n1CC(=O)NCCCc1ccccc1)CCCC3.
What is the InChIKey of 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide?
The InChIKey is ZLVPHQLLEUVYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-16-14-18-21(22(28)25-13-6-5-11-19(25)24-18)26(16)15-20(27)23-12-7-10-17-8-3-2-4-9-17/h2-4,8-9,14H,5-7,10-13,15H2,1H3,(H,23,27).
What are the key properties of 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide?
2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide has a molecular weight of 378.48 g/mol, XLogP of 2.59, 6 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[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 91908685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).