3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one

C33H50N6O2 — CID 155991571

About 3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one

3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one (PubChem CID 155991571) has the molecular formula C33H50N6O2 and a molecular weight of 562.80 g/mol. Its IUPAC name is 3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
• PubChem CID: 155991571
• Molecular Formula: C33H50N6O2
• Molecular Weight: 562.80 g/mol
• Exact Mass: 562.40
• IUPAC Name: 3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
• SMILES: CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCN2CCN(c3ccccn3)CC2)Cc2ccccc21
• InChI: InChI=1S/C33H50N6O2/c1-27(2)24-33(41)39-16-9-15-36(25-28(3)4)20-23-38(26-29-10-5-6-11-30(29)39)32(40)13-17-35-18-21-37(22-19-35)31-12-7-8-14-34-31/h5-8,10-12,14,27-28H,9,13,15-26H2,1-4H3
• InChIKey: KPHAZLUEQLDTGA-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 63.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.80
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one (CID 155991571) is 3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one is CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCN2CCN(c3ccccn3)CC2)Cc2ccccc21.

What is the InChIKey of 3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?

The InChIKey is KPHAZLUEQLDTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N6O2/c1-27(2)24-33(41)39-16-9-15-36(25-28(3)4)20-23-38(26-29-10-5-6-11-30(29)39)32(40)13-17-35-18-21-37(22-19-35)31-12-7-8-14-34-31/h5-8,10-12,14,27-28H,9,13,15-26H2,1-4H3.

What are the key properties of 3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?

3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one has a molecular weight of 562.80 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one is sourced from PubChem (CID 155991571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).