1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C31H44N4O4 — CID 133072868

About 1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 133072868) has the molecular formula C31H44N4O4 and a molecular weight of 536.72 g/mol. Its IUPAC name is 1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• PubChem CID: 133072868
• Molecular Formula: C31H44N4O4
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.34
• IUPAC Name: 1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• SMILES: COc1cc2c(cc1OC)CN(CC(=O)N1CCN(CC(C)C)CCCN(C(C)=O)c3ccccc3C1)CC2
• InChI: InChI=1S/C31H44N4O4/c1-23(2)19-32-12-8-13-35(24(3)36)28-10-7-6-9-26(28)21-34(16-15-32)31(37)22-33-14-11-25-17-29(38-4)30(39-5)18-27(25)20-33/h6-7,9-10,17-18,23H,8,11-16,19-22H2,1-5H3
• InChIKey: KMMQSZOPCLXTRT-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 65.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The IUPAC name of 1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 133072868) is 1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

What is the SMILES notation for 1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The canonical SMILES for 1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(CC(=O)N1CCN(CC(C)C)CCCN(C(C)=O)c3ccccc3C1)CC2.

What is the InChIKey of 1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The InChIKey is KMMQSZOPCLXTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O4/c1-23(2)19-32-12-8-13-35(24(3)36)28-10-7-6-9-26(28)21-34(16-15-32)31(37)22-33-14-11-25-17-29(38-4)30(39-5)18-27(25)20-33/h6-7,9-10,17-18,23H,8,11-16,19-22H2,1-5H3.

What are the key properties of 1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 536.72 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 133072868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).