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

C25H28N4O3 — CID 4909726

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

6-benzyl-10-methyl-2-oxo-N-(3-propan-2-yloxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 4909726) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 6-benzyl-10-methyl-2-oxo-N-(3-propan-2-yloxypropyl)-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-10-methyl-2-oxo-N-(3-propan-2-yloxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
• PubChem CID: 4909726
• Molecular Formula: C25H28N4O3
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.22
• IUPAC Name: 6-benzyl-10-methyl-2-oxo-N-(3-propan-2-yloxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
• SMILES: Cc1cccn2c(=O)c3cc(C(=O)NCCCOC(C)C)n(Cc4ccccc4)c3nc12
• InChI: InChI=1S/C25H28N4O3/c1-17(2)32-14-8-12-26-24(30)21-15-20-23(29(21)16-19-10-5-4-6-11-19)27-22-18(3)9-7-13-28(22)25(20)31/h4-7,9-11,13,15,17H,8,12,14,16H2,1-3H3,(H,26,30)
• InChIKey: FUTOJBMULYHVIH-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	3.55
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-10-methyl-2-oxo-N-(3-propan-2-yloxypropyl)-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-10-methyl-2-oxo-N-(3-propan-2-yloxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 4909726) is 6-benzyl-10-methyl-2-oxo-N-(3-propan-2-yloxypropyl)-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-10-methyl-2-oxo-N-(3-propan-2-yloxypropyl)-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-10-methyl-2-oxo-N-(3-propan-2-yloxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is Cc1cccn2c(=O)c3cc(C(=O)NCCCOC(C)C)n(Cc4ccccc4)c3nc12.

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

The InChIKey is FUTOJBMULYHVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-17(2)32-14-8-12-26-24(30)21-15-20-23(29(21)16-19-10-5-4-6-11-19)27-22-18(3)9-7-13-28(22)25(20)31/h4-7,9-11,13,15,17H,8,12,14,16H2,1-3H3,(H,26,30).

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

6-benzyl-10-methyl-2-oxo-N-(3-propan-2-yloxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-10-methyl-2-oxo-N-(3-propan-2-yloxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 4909726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).