(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone

C28H36BrN5O — CID 110063827

About (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone

(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone (PubChem CID 110063827) has the molecular formula C28H36BrN5O and a molecular weight of 538.53 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)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
• PubChem CID: 110063827
• Molecular Formula: C28H36BrN5O
• Molecular Weight: 538.53 g/mol
• Exact Mass: 537.21
• IUPAC Name: (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
• SMILES: CC(C)Cc1cc(C(=O)N2CCN(Cc3ccccc3)CCCNc3ccc(Br)cc3C2)n(C)n1
• InChI: InChI=1S/C28H36BrN5O/c1-21(2)16-25-18-27(32(3)31-25)28(35)34-15-14-33(19-22-8-5-4-6-9-22)13-7-12-30-26-11-10-24(29)17-23(26)20-34/h4-6,8-11,17-18,21,30H,7,12-16,19-20H2,1-3H3
• InChIKey: FUBOOJSBKKAPQF-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?

The IUPAC name of (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone (CID 110063827) is (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone.

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)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?

The canonical SMILES for (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone is CC(C)Cc1cc(C(=O)N2CCN(Cc3ccccc3)CCCNc3ccc(Br)cc3C2)n(C)n1.

What is the InChIKey of (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?

The InChIKey is FUBOOJSBKKAPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BrN5O/c1-21(2)16-25-18-27(32(3)31-25)28(35)34-15-14-33(19-22-8-5-4-6-9-22)13-7-12-30-26-11-10-24(29)17-23(26)20-34/h4-6,8-11,17-18,21,30H,7,12-16,19-20H2,1-3H3.

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)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?

(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone has a molecular weight of 538.53 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 110063827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).