5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one

C23H27Cl2N3O4S — CID 154827447

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)C3CN(S(C)(=O)=O)C3)c(Cl)c2C1=O
InChIInChI=1S/C23H27Cl2N3O4S/c1-12-7-13(2)26-22(29)18(12)11-27-6-5-16-19(24)8-17(21(25)20(16)23(27)30)14(3)15-9-28(10-15)33(4,31)32/h7-8,14-15,18H,5-6,9-11H2,1-4H3
InChIKeyJMIOYEOVNUTZCZ-UHFFFAOYSA-N
MW512.46 g/mol
LogP3.55
Rot. Bonds5

About 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 154827447) has the molecular formula C23H27Cl2N3O4S and a molecular weight of 512.46 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID154827447
Molecular FormulaC23H27Cl2N3O4S
Molecular Weight512.46 g/mol
Exact Mass511.11
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)C3CN(S(C)(=O)=O)C3)c(Cl)c2C1=O
InChIInChI=1S/C23H27Cl2N3O4S/c1-12-7-13(2)26-22(29)18(12)11-27-6-5-16-19(24)8-17(21(25)20(16)23(27)30)14(3)15-9-28(10-15)33(4,31)32/h7-8,14-15,18H,5-6,9-11H2,1-4H3
InChIKeyJMIOYEOVNUTZCZ-UHFFFAOYSA-N
XLogP3.55
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 154827447) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one is CC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)C3CN(S(C)(=O)=O)C3)c(Cl)c2C1=O.
What is the InChIKey of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is JMIOYEOVNUTZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O4S/c1-12-7-13(2)26-22(29)18(12)11-27-6-5-16-19(24)8-17(21(25)20(16)23(27)30)14(3)15-9-28(10-15)33(4,31)32/h7-8,14-15,18H,5-6,9-11H2,1-4H3.
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 512.46 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylsulfonylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154827447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).