2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

C23H19Cl2N5O4 — CID 174177577

About 2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (PubChem CID 174177577) has the molecular formula C23H19Cl2N5O4 and a molecular weight of 500.34 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 174177577
• Molecular Formula: C23H19Cl2N5O4
• Molecular Weight: 500.34 g/mol
• Exact Mass: 499.08
• IUPAC Name: 2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
• SMILES: C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4c(c3)CCN(CCOC)C4=O)c(Cl)c2)N=C1C#N
• InChI: InChI=1S/C23H19Cl2N5O4/c1-13-20(12-26)28-30(23(32)27-13)15-10-18(24)21(19(25)11-15)34-16-3-4-17-14(9-16)5-6-29(22(17)31)7-8-33-2/h3-4,9-11H,1,5-8H2,2H3,(H,27,32)
• InChIKey: AABGJTFVRGWOGL-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 107.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.34
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (CID 174177577) is 2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4c(c3)CCN(CCOC)C4=O)c(Cl)c2)N=C1C#N.

What is the InChIKey of 2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is AABGJTFVRGWOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O4/c1-13-20(12-26)28-30(23(32)27-13)15-10-18(24)21(19(25)11-15)34-16-3-4-17-14(9-16)5-6-29(22(17)31)7-8-33-2/h3-4,9-11H,1,5-8H2,2H3,(H,27,32).

What are the key properties of 2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 500.34 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 174177577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).