1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one

C30H36BrN3O2 — CID 110063851

About 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one

1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one (PubChem CID 110063851) has the molecular formula C30H36BrN3O2 and a molecular weight of 550.54 g/mol. Its IUPAC name is 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one.

Molecular Properties

• Compound Name: 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one
• PubChem CID: 110063851
• Molecular Formula: C30H36BrN3O2
• Molecular Weight: 550.54 g/mol
• Exact Mass: 549.20
• IUPAC Name: 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one
• SMILES: COc1ccccc1CCCC(=O)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1
• InChI: InChI=1S/C30H36BrN3O2/c1-36-29-13-6-5-11-25(29)12-7-14-30(35)34-20-19-33(22-24-9-3-2-4-10-24)18-8-17-32-28-16-15-27(31)21-26(28)23-34/h2-6,9-11,13,15-16,21,32H,7-8,12,14,17-20,22-23H2,1H3
• InChIKey: NUYZRPJMYQGUNV-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one?

The IUPAC name of 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one (CID 110063851) is 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one.

What is the SMILES notation for 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one?

The canonical SMILES for 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one is COc1ccccc1CCCC(=O)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1.

What is the InChIKey of 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one?

The InChIKey is NUYZRPJMYQGUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN3O2/c1-36-29-13-6-5-11-25(29)12-7-14-30(35)34-20-19-33(22-24-9-3-2-4-10-24)18-8-17-32-28-16-15-27(31)21-26(28)23-34/h2-6,9-11,13,15-16,21,32H,7-8,12,14,17-20,22-23H2,1H3.

What are the key properties of 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one?

1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one has a molecular weight of 550.54 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one is sourced from PubChem (CID 110063851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).