(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone

C25H27BrN4O — CID 110066549

About (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone

(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone (PubChem CID 110066549) has the molecular formula C25H27BrN4O and a molecular weight of 479.42 g/mol. Its IUPAC name is (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone.

Molecular Properties

• Compound Name: (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone
• PubChem CID: 110066549
• Molecular Formula: C25H27BrN4O
• Molecular Weight: 479.42 g/mol
• Exact Mass: 478.14
• IUPAC Name: (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone
• SMILES: O=C(c1cccnc1)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1
• InChI: InChI=1S/C25H27BrN4O/c26-23-9-10-24-22(16-23)19-30(25(31)21-8-4-11-27-17-21)15-14-29(13-5-12-28-24)18-20-6-2-1-3-7-20/h1-4,6-11,16-17,28H,5,12-15,18-19H2
• InChIKey: MIVZDWMLEPMKLH-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.42
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone?

The IUPAC name of (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone (CID 110066549) is (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone.

What is the SMILES notation for (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone?

The canonical SMILES for (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1.

What is the InChIKey of (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone?

The InChIKey is MIVZDWMLEPMKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O/c26-23-9-10-24-22(16-23)19-30(25(31)21-8-4-11-27-17-21)15-14-29(13-5-12-28-24)18-20-6-2-1-3-7-20/h1-4,6-11,16-17,28H,5,12-15,18-19H2.

What are the key properties of (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone?

(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone has a molecular weight of 479.42 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone is sourced from PubChem (CID 110066549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).