1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone

C35H38N4O5S — CID 133073235

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)-2-(4-methoxyphenyl)sulfonylethanone

1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone (PubChem CID 133073235) has the molecular formula C35H38N4O5S and a molecular weight of 626.78 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)-2-(4-methoxyphenyl)sulfonylethanone.

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)-2-(4-methoxyphenyl)sulfonylethanone
• PubChem CID: 133073235
• Molecular Formula: C35H38N4O5S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.26
• 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)-2-(4-methoxyphenyl)sulfonylethanone
• SMILES: COc1ccc(S(=O)(=O)CC(=O)N2CCN(Cc3ccccc3)CCCN(C(C)=O)c3ccc(-c4cccnc4)cc3C2)cc1
• InChI: InChI=1S/C35H38N4O5S/c1-27(40)39-19-7-18-37(24-28-8-4-3-5-9-28)20-21-38(35(41)26-45(42,43)33-14-12-32(44-2)13-15-33)25-31-22-29(11-16-34(31)39)30-10-6-17-36-23-30/h3-6,8-17,22-23H,7,18-21,24-26H2,1-2H3
• InChIKey: DIXVWYSYDFZZHP-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 100.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-2-(4-methoxyphenyl)sulfonylethanone?

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)-2-(4-methoxyphenyl)sulfonylethanone (CID 133073235) 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)-2-(4-methoxyphenyl)sulfonylethanone.

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)-2-(4-methoxyphenyl)sulfonylethanone?

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)-2-(4-methoxyphenyl)sulfonylethanone is COc1ccc(S(=O)(=O)CC(=O)N2CCN(Cc3ccccc3)CCCN(C(C)=O)c3ccc(-c4cccnc4)cc3C2)cc1.

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)-2-(4-methoxyphenyl)sulfonylethanone?

The InChIKey is DIXVWYSYDFZZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O5S/c1-27(40)39-19-7-18-37(24-28-8-4-3-5-9-28)20-21-38(35(41)26-45(42,43)33-14-12-32(44-2)13-15-33)25-31-22-29(11-16-34(31)39)30-10-6-17-36-23-30/h3-6,8-17,22-23H,7,18-21,24-26H2,1-2H3.

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)-2-(4-methoxyphenyl)sulfonylethanone?

1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone has a molecular weight of 626.78 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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)-2-(4-methoxyphenyl)sulfonylethanone is sourced from PubChem (CID 133073235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).