2-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]benzonitrile

C24H20ClN3O3 — CID 90246193

IUPAC2-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]benzonitrile
SMILESCc1cc(C)c(CN2CCc3ccc(Oc4ccccc4C#N)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C24H20ClN3O3/c1-14-11-15(2)27-23(29)18(14)13-28-10-9-16-7-8-20(22(25)21(16)24(28)30)31-19-6-4-3-5-17(19)12-26/h3-8,11H,9-10,13H2,1-2H3,(H,27,29)
InChIKeyRFNBABHFFPXUNP-UHFFFAOYSA-N
MW433.90 g/mol
LogP4.51
Rot. Bonds4

About 2-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]benzonitrile

2-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]benzonitrile (PubChem CID 90246193) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is 2-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]benzonitrile.

Molecular Properties

Compound Name2-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]benzonitrile
PubChem CID90246193
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Name2-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]benzonitrile
SMILESCc1cc(C)c(CN2CCc3ccc(Oc4ccccc4C#N)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C24H20ClN3O3/c1-14-11-15(2)27-23(29)18(14)13-28-10-9-16-7-8-20(22(25)21(16)24(28)30)31-19-6-4-3-5-17(19)12-26/h3-8,11H,9-10,13H2,1-2H3,(H,27,29)
InChIKeyRFNBABHFFPXUNP-UHFFFAOYSA-N
XLogP4.51
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]benzonitrile?
The IUPAC name of 2-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]benzonitrile (CID 90246193) is 2-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]benzonitrile.
What is the SMILES notation for 2-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]benzonitrile?
The canonical SMILES for 2-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]benzonitrile is Cc1cc(C)c(CN2CCc3ccc(Oc4ccccc4C#N)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 2-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]benzonitrile?
The InChIKey is RFNBABHFFPXUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-14-11-15(2)27-23(29)18(14)13-28-10-9-16-7-8-20(22(25)21(16)24(28)30)31-19-6-4-3-5-17(19)12-26/h3-8,11H,9-10,13H2,1-2H3,(H,27,29).
What are the key properties of 2-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]benzonitrile?
2-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]benzonitrile has a molecular weight of 433.90 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]benzonitrile is sourced from PubChem (CID 90246193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).