2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

C24H15Cl2N5O6 — CID 162758009

About 2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 162758009) has the molecular formula C24H15Cl2N5O6 and a molecular weight of 540.32 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
• PubChem CID: 162758009
• Molecular Formula: C24H15Cl2N5O6
• Molecular Weight: 540.32 g/mol
• Exact Mass: 539.04
• IUPAC Name: 2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
• SMILES: O=C(O)c1nn(-c2cc(Cl)c(Oc3ccc4c(c3)CCN(c3cccnc3)C4=O)c(Cl)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C24H15Cl2N5O6/c25-17-9-14(31-24(36)28-21(32)19(29-31)23(34)35)10-18(26)20(17)37-15-3-4-16-12(8-15)5-7-30(22(16)33)13-2-1-6-27-11-13/h1-4,6,8-11H,5,7H2,(H,34,35)(H,28,32,36)
• InChIKey: KIRKRQLRXVIBDJ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 147.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.32
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?

The IUPAC name of 2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 162758009) is 2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

What is the SMILES notation for 2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?

The canonical SMILES for 2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is O=C(O)c1nn(-c2cc(Cl)c(Oc3ccc4c(c3)CCN(c3cccnc3)C4=O)c(Cl)c2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?

The InChIKey is KIRKRQLRXVIBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N5O6/c25-17-9-14(31-24(36)28-21(32)19(29-31)23(34)35)10-18(26)20(17)37-15-3-4-16-12(8-15)5-7-30(22(16)33)13-2-1-6-27-11-13/h1-4,6,8-11H,5,7H2,(H,34,35)(H,28,32,36).

What are the key properties of 2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?

2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 540.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 162758009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).