17-(4-bromo-6-methoxyisoquinolin-1-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

C27H31BrN4O6 — CID 67387166

About 17-(4-bromo-6-methoxyisoquinolin-1-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

17-(4-bromo-6-methoxyisoquinolin-1-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (PubChem CID 67387166) has the molecular formula C27H31BrN4O6 and a molecular weight of 587.47 g/mol. Its IUPAC name is 17-(4-bromo-6-methoxyisoquinolin-1-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: 17-(4-bromo-6-methoxyisoquinolin-1-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
• PubChem CID: 67387166
• Molecular Formula: C27H31BrN4O6
• Molecular Weight: 587.47 g/mol
• Exact Mass: 586.14
• IUPAC Name: 17-(4-bromo-6-methoxyisoquinolin-1-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc2c(OC3CC4C(=O)NC5(C(=O)O)CC5C=CCCCCN(C)C(=O)N4C3)ncc(Br)c2c1
• InChI: InChI=1S/C27H31BrN4O6/c1-31-10-6-4-3-5-7-16-13-27(16,25(34)35)30-23(33)22-12-18(15-32(22)26(31)36)38-24-19-9-8-17(37-2)11-20(19)21(28)14-29-24/h5,7-9,11,14,16,18,22H,3-4,6,10,12-13,15H2,1-2H3,(H,30,33)(H,34,35)
• InChIKey: QONOTMACYLYSTL-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 121.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.47
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(4-bromo-6-methoxyisoquinolin-1-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The IUPAC name of 17-(4-bromo-6-methoxyisoquinolin-1-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (CID 67387166) is 17-(4-bromo-6-methoxyisoquinolin-1-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

What is the SMILES notation for 17-(4-bromo-6-methoxyisoquinolin-1-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The canonical SMILES for 17-(4-bromo-6-methoxyisoquinolin-1-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is COc1ccc2c(OC3CC4C(=O)NC5(C(=O)O)CC5C=CCCCCN(C)C(=O)N4C3)ncc(Br)c2c1.

What is the InChIKey of 17-(4-bromo-6-methoxyisoquinolin-1-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The InChIKey is QONOTMACYLYSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN4O6/c1-31-10-6-4-3-5-7-16-13-27(16,25(34)35)30-23(33)22-12-18(15-32(22)26(31)36)38-24-19-9-8-17(37-2)11-20(19)21(28)14-29-24/h5,7-9,11,14,16,18,22H,3-4,6,10,12-13,15H2,1-2H3,(H,30,33)(H,34,35).

What are the key properties of 17-(4-bromo-6-methoxyisoquinolin-1-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

17-(4-bromo-6-methoxyisoquinolin-1-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid has a molecular weight of 587.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-bromo-6-methoxyisoquinolin-1-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 67387166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).