1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-(2-methoxyphenyl)butan-1-one

C31H38N4O3 — CID 110065297

About 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-(2-methoxyphenyl)butan-1-one

1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-(2-methoxyphenyl)butan-1-one (PubChem CID 110065297) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-(2-methoxyphenyl)butan-1-one.

Molecular Properties

• Compound Name: 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-(2-methoxyphenyl)butan-1-one
• PubChem CID: 110065297
• Molecular Formula: C31H38N4O3
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.29
• IUPAC Name: 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-(2-methoxyphenyl)butan-1-one
• SMILES: COc1ccccc1CCCC(=O)N1CCN(Cc2cccnc2)CCCN(C(C)=O)c2ccccc2C1
• InChI: InChI=1S/C31H38N4O3/c1-25(36)35-19-9-18-33(23-26-10-8-17-32-22-26)20-21-34(24-28-12-3-5-14-29(28)35)31(37)16-7-13-27-11-4-6-15-30(27)38-2/h3-6,8,10-12,14-15,17,22H,7,9,13,16,18-21,23-24H2,1-2H3
• InChIKey: SXPBTQJQGHONQS-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-(2-methoxyphenyl)butan-1-one (CID 110065297) is 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-(2-methoxyphenyl)butan-1-one.

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

The canonical SMILES for 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-(2-methoxyphenyl)butan-1-one is COc1ccccc1CCCC(=O)N1CCN(Cc2cccnc2)CCCN(C(C)=O)c2ccccc2C1.

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

The InChIKey is SXPBTQJQGHONQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-25(36)35-19-9-18-33(23-26-10-8-17-32-22-26)20-21-34(24-28-12-3-5-14-29(28)35)31(37)16-7-13-27-11-4-6-15-30(27)38-2/h3-6,8,10-12,14-15,17,22H,7,9,13,16,18-21,23-24H2,1-2H3.

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

1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-(2-methoxyphenyl)butan-1-one has a molecular weight of 514.67 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-(2-methoxyphenyl)butan-1-one is sourced from PubChem (CID 110065297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).