1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-methoxy-N-methylanilino)propan-1-one

C30H37BrN4O2 — CID 110063842

About 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-methoxy-N-methylanilino)propan-1-one

1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-methoxy-N-methylanilino)propan-1-one (PubChem CID 110063842) has the molecular formula C30H37BrN4O2 and a molecular weight of 565.56 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)-3-(2-methoxy-N-methylanilino)propan-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)-3-(2-methoxy-N-methylanilino)propan-1-one
• PubChem CID: 110063842
• Molecular Formula: C30H37BrN4O2
• Molecular Weight: 565.56 g/mol
• Exact Mass: 564.21
• IUPAC Name: 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-methoxy-N-methylanilino)propan-1-one
• SMILES: COc1ccccc1N(C)CCC(=O)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1
• InChI: InChI=1S/C30H37BrN4O2/c1-33(28-11-6-7-12-29(28)37-2)18-15-30(36)35-20-19-34(22-24-9-4-3-5-10-24)17-8-16-32-27-14-13-26(31)21-25(27)23-35/h3-7,9-14,21,32H,8,15-20,22-23H2,1-2H3
• InChIKey: KHJNTJQSFNRXEH-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-3-(2-methoxy-N-methylanilino)propan-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)-3-(2-methoxy-N-methylanilino)propan-1-one (CID 110063842) is 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-methoxy-N-methylanilino)propan-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)-3-(2-methoxy-N-methylanilino)propan-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)-3-(2-methoxy-N-methylanilino)propan-1-one is COc1ccccc1N(C)CCC(=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)-3-(2-methoxy-N-methylanilino)propan-1-one?

The InChIKey is KHJNTJQSFNRXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrN4O2/c1-33(28-11-6-7-12-29(28)37-2)18-15-30(36)35-20-19-34(22-24-9-4-3-5-10-24)17-8-16-32-27-14-13-26(31)21-25(27)23-35/h3-7,9-14,21,32H,8,15-20,22-23H2,1-2H3.

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)-3-(2-methoxy-N-methylanilino)propan-1-one?

1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-methoxy-N-methylanilino)propan-1-one has a molecular weight of 565.56 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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)-3-(2-methoxy-N-methylanilino)propan-1-one is sourced from PubChem (CID 110063842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).