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-(diethylamino)ethanone

C32H41N5O2 — CID 133073111

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-(diethylamino)ethanone

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-(diethylamino)ethanone (PubChem CID 133073111) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 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-(diethylamino)ethanone.

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-(diethylamino)ethanone
• PubChem CID: 133073111
• Molecular Formula: C32H41N5O2
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.33
• 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)-2-(diethylamino)ethanone
• SMILES: CCN(CC)CC(=O)N1CCN(Cc2ccccc2)CCCN(C(C)=O)c2ccc(-c3cccnc3)cc2C1
• InChI: InChI=1S/C32H41N5O2/c1-4-34(5-2)25-32(39)36-20-19-35(23-27-11-7-6-8-12-27)17-10-18-37(26(3)38)31-15-14-28(21-30(31)24-36)29-13-9-16-33-22-29/h6-9,11-16,21-22H,4-5,10,17-20,23-25H2,1-3H3
• InChIKey: APWVHRUMPBFXRO-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 59.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	4.68
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)-2-(diethylamino)ethanone?

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-(diethylamino)ethanone (CID 133073111) 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-(diethylamino)ethanone.

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-(diethylamino)ethanone?

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-(diethylamino)ethanone is CCN(CC)CC(=O)N1CCN(Cc2ccccc2)CCCN(C(C)=O)c2ccc(-c3cccnc3)cc2C1.

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-(diethylamino)ethanone?

The InChIKey is APWVHRUMPBFXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-4-34(5-2)25-32(39)36-20-19-35(23-27-11-7-6-8-12-27)17-10-18-37(26(3)38)31-15-14-28(21-30(31)24-36)29-13-9-16-33-22-29/h6-9,11-16,21-22H,4-5,10,17-20,23-25H2,1-3H3.

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-(diethylamino)ethanone?

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-(diethylamino)ethanone has a molecular weight of 527.71 g/mol, XLogP of 4.68, 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-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(diethylamino)ethanone is sourced from PubChem (CID 133073111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).