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

C24H21Cl2N5O5 — CID 170047071

IUPAC2-[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
SMILESCCOC(C)(C)N1CCc2cc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)ccc2C1=O
InChIInChI=1S/C24H21Cl2N5O5/c1-4-35-24(2,3)30-8-7-13-9-15(5-6-16(13)22(30)33)36-20-17(25)10-14(11-18(20)26)31-23(34)28-21(32)19(12-27)29-31/h5-6,9-11H,4,7-8H2,1-3H3,(H,28,32,34)
InChIKeyHSJVYAYGGVGORE-UHFFFAOYSA-N
MW530.37 g/mol
LogP3.66
Rot. Bonds6

About 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

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 (PubChem CID 170047071) has the molecular formula C24H21Cl2N5O5 and a molecular weight of 530.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170047071
Molecular FormulaC24H21Cl2N5O5
Molecular Weight530.37 g/mol
Exact Mass529.09
IUPAC Name2-[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
SMILESCCOC(C)(C)N1CCc2cc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)ccc2C1=O
InChIInChI=1S/C24H21Cl2N5O5/c1-4-35-24(2,3)30-8-7-13-9-15(5-6-16(13)22(30)33)36-20-17(25)10-14(11-18(20)26)31-23(34)28-21(32)19(12-27)29-31/h5-6,9-11H,4,7-8H2,1-3H3,(H,28,32,34)
InChIKeyHSJVYAYGGVGORE-UHFFFAOYSA-N
XLogP3.66
TPSA130.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(C)(C)N1CCc2cc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)ccc2C1=O.
What is the InChIKey of 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?
The InChIKey is HSJVYAYGGVGORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O5/c1-4-35-24(2,3)30-8-7-13-9-15(5-6-16(13)22(30)33)36-20-17(25)10-14(11-18(20)26)31-23(34)28-21(32)19(12-27)29-31/h5-6,9-11H,4,7-8H2,1-3H3,(H,28,32,34).
What are the key properties of 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?
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 has a molecular weight of 530.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170047071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).