6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C29H28N4O3 — CID 84818893

About 6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 84818893) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: 6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
• PubChem CID: 84818893
• Molecular Formula: C29H28N4O3
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.22
• IUPAC Name: 6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
• SMILES: CCCCOc1ccc(NC(=O)c2cc3c(=O)n4cc(C)ccc4nc3n2Cc2ccccc2)cc1
• InChI: InChI=1S/C29H28N4O3/c1-3-4-16-36-23-13-11-22(12-14-23)30-28(34)25-17-24-27(32(25)19-21-8-6-5-7-9-21)31-26-15-10-20(2)18-33(26)29(24)35/h5-15,17-18H,3-4,16,19H2,1-2H3,(H,30,34)
• InChIKey: MHOWMLFOWQCHEV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?

The IUPAC name of 6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 84818893) is 6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

What is the SMILES notation for 6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?

The canonical SMILES for 6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is CCCCOc1ccc(NC(=O)c2cc3c(=O)n4cc(C)ccc4nc3n2Cc2ccccc2)cc1.

What is the InChIKey of 6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?

The InChIKey is MHOWMLFOWQCHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-3-4-16-36-23-13-11-22(12-14-23)30-28(34)25-17-24-27(32(25)19-21-8-6-5-7-9-21)31-26-15-10-20(2)18-33(26)29(24)35/h5-15,17-18H,3-4,16,19H2,1-2H3,(H,30,34).

What are the key properties of 6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?

6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 84818893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).