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

C23H27Cl2N3O5S — CID 154827442

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylsulfonylazetidin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1cc(Cl)c2c(c1Cl)C(=O)N(CC1C(=O)N=C(C)C=C1C)CC2)C1CN(S(C)(=O)=O)C1
InChIInChI=1S/C23H27Cl2N3O5S/c1-12-7-13(2)26-22(29)17(12)11-27-6-5-15-18(24)8-16(20(25)19(15)23(27)30)21(33-3)14-9-28(10-14)34(4,31)32/h7-8,14,17,21H,5-6,9-11H2,1-4H3
InChIKeyMVYQEXACRZPIAD-UHFFFAOYSA-N
MW528.46 g/mol
LogP3.13
Rot. Bonds6

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylsulfonylazetidin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 154827442) has the molecular formula C23H27Cl2N3O5S and a molecular weight of 528.46 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylsulfonylazetidin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylsulfonylazetidin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID154827442
Molecular FormulaC23H27Cl2N3O5S
Molecular Weight528.46 g/mol
Exact Mass527.10
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylsulfonylazetidin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1cc(Cl)c2c(c1Cl)C(=O)N(CC1C(=O)N=C(C)C=C1C)CC2)C1CN(S(C)(=O)=O)C1
InChIInChI=1S/C23H27Cl2N3O5S/c1-12-7-13(2)26-22(29)17(12)11-27-6-5-15-18(24)8-16(20(25)19(15)23(27)30)21(33-3)14-9-28(10-14)34(4,31)32/h7-8,14,17,21H,5-6,9-11H2,1-4H3
InChIKeyMVYQEXACRZPIAD-UHFFFAOYSA-N
XLogP3.13
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylsulfonylazetidin-3-yl)methyl]-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-[methoxy-(1-methylsulfonylazetidin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylsulfonylazetidin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 154827442) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylsulfonylazetidin-3-yl)methyl]-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-[methoxy-(1-methylsulfonylazetidin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylsulfonylazetidin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is COC(c1cc(Cl)c2c(c1Cl)C(=O)N(CC1C(=O)N=C(C)C=C1C)CC2)C1CN(S(C)(=O)=O)C1.
What is the InChIKey of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylsulfonylazetidin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is MVYQEXACRZPIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O5S/c1-12-7-13(2)26-22(29)17(12)11-27-6-5-15-18(24)8-16(20(25)19(15)23(27)30)21(33-3)14-9-28(10-14)34(4,31)32/h7-8,14,17,21H,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-[methoxy-(1-methylsulfonylazetidin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylsulfonylazetidin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 528.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-[methoxy-(1-methylsulfonylazetidin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154827442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).