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

C25H17Cl2N5O6 — CID 169002013

IUPAC2-[3,5-dichloro-4-[[1-oxo-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESO=C(O)c1nn(-c2cc(Cl)c(Oc3ccc4c(c3)CCN(Cc3ccncc3)C4=O)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C25H17Cl2N5O6/c26-18-10-15(32-25(37)29-22(33)20(30-32)24(35)36)11-19(27)21(18)38-16-1-2-17-14(9-16)5-8-31(23(17)34)12-13-3-6-28-7-4-13/h1-4,6-7,9-11H,5,8,12H2,(H,35,36)(H,29,33,37)
InChIKeyUYVJXQOZPFILCP-UHFFFAOYSA-N
MW554.35 g/mol
LogP3.31
Rot. Bonds6

About 2-[3,5-dichloro-4-[[1-oxo-2-(pyridin-4-ylmethyl)-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-4-ylmethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 169002013) has the molecular formula C25H17Cl2N5O6 and a molecular weight of 554.35 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1-oxo-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[1-oxo-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
PubChem CID169002013
Molecular FormulaC25H17Cl2N5O6
Molecular Weight554.35 g/mol
Exact Mass553.06
IUPAC Name2-[3,5-dichloro-4-[[1-oxo-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESO=C(O)c1nn(-c2cc(Cl)c(Oc3ccc4c(c3)CCN(Cc3ccncc3)C4=O)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C25H17Cl2N5O6/c26-18-10-15(32-25(37)29-22(33)20(30-32)24(35)36)11-19(27)21(18)38-16-1-2-17-14(9-16)5-8-31(23(17)34)12-13-3-6-28-7-4-13/h1-4,6-7,9-11H,5,8,12H2,(H,35,36)(H,29,33,37)
InChIKeyUYVJXQOZPFILCP-UHFFFAOYSA-N
XLogP3.31
TPSA147.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
2-[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 169002007
2-[3,5-dichloro-4-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 169002016
2-[3,5-dichloro-4-[[2-(difluoromethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 170047103
2-[3,5-dichloro-4-[(1-cyclopropyl-6-oxo-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 164765815
2-[3,5-dichloro-4-[[2-(2-ethoxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 170047071
6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 169001978
6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 174177598
2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 177195959
6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 162758028
6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 175712118
6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 162758055

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[1-oxo-2-(pyridin-4-ylmethyl)-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-4-ylmethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 169002013) is 2-[3,5-dichloro-4-[[1-oxo-2-(pyridin-4-ylmethyl)-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-4-ylmethyl)-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-4-ylmethyl)-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(Cc3ccncc3)C4=O)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[1-oxo-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The InChIKey is UYVJXQOZPFILCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N5O6/c26-18-10-15(32-25(37)29-22(33)20(30-32)24(35)36)11-19(27)21(18)38-16-1-2-17-14(9-16)5-8-31(23(17)34)12-13-3-6-28-7-4-13/h1-4,6-7,9-11H,5,8,12H2,(H,35,36)(H,29,33,37).
What are the key properties of 2-[3,5-dichloro-4-[[1-oxo-2-(pyridin-4-ylmethyl)-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-4-ylmethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 554.35 g/mol, XLogP of 3.31, 6 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-4-ylmethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 169002013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).