1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one

C33H41N5O2 — CID 133072818

About 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one

1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 133072818) has the molecular formula C33H41N5O2 and a molecular weight of 539.72 g/mol. Its IUPAC name is 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one
• PubChem CID: 133072818
• Molecular Formula: C33H41N5O2
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.33
• IUPAC Name: 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one
• SMILES: CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CCN2CCCC2)Cc2cc(-c3cccnc3)ccc21
• InChI: InChI=1S/C33H41N5O2/c1-27(39)38-19-8-18-36(25-28-9-3-2-4-10-28)21-22-37(33(40)14-20-35-16-5-6-17-35)26-31-23-29(12-13-32(31)38)30-11-7-15-34-24-30/h2-4,7,9-13,15,23-24H,5-6,8,14,16-22,25-26H2,1H3
• InChIKey: WBRGJXCCUHFFKS-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 59.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one (CID 133072818) is 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one.

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

The canonical SMILES for 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one is CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CCN2CCCC2)Cc2cc(-c3cccnc3)ccc21.

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

The InChIKey is WBRGJXCCUHFFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O2/c1-27(39)38-19-8-18-36(25-28-9-3-2-4-10-28)21-22-37(33(40)14-20-35-16-5-6-17-35)26-31-23-29(12-13-32(31)38)30-11-7-15-34-24-30/h2-4,7,9-13,15,23-24H,5-6,8,14,16-22,25-26H2,1H3.

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

1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 539.72 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 133072818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).