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

C22H24Cl2N2O5S — CID 118580531

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothietan-3-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CS(=O)(=O)C1
InChIInChI=1S/C22H24Cl2N2O5S/c1-11-6-12(2)25-21(27)16(11)8-26-5-4-14-17(23)7-15(19(24)18(14)22(26)28)20(31-3)13-9-32(29,30)10-13/h6-7,13,20H,4-5,8-10H2,1-3H3,(H,25,27)
InChIKeyHUJJAVLFJNZCBV-UHFFFAOYSA-N
MW499.42 g/mol
LogP3.23
Rot. Bonds5

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothietan-3-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118580531) has the molecular formula C22H24Cl2N2O5S and a molecular weight of 499.42 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothietan-3-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothietan-3-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID118580531
Molecular FormulaC22H24Cl2N2O5S
Molecular Weight499.42 g/mol
Exact Mass498.08
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothietan-3-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CS(=O)(=O)C1
InChIInChI=1S/C22H24Cl2N2O5S/c1-11-6-12(2)25-21(27)16(11)8-26-5-4-14-17(23)7-15(19(24)18(14)22(26)28)20(31-3)13-9-32(29,30)10-13/h6-7,13,20H,4-5,8-10H2,1-3H3,(H,25,27)
InChIKeyHUJJAVLFJNZCBV-UHFFFAOYSA-N
XLogP3.23
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothietan-3-yl)-methoxymethyl]-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-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothietan-3-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothietan-3-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one (CID 118580531) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothietan-3-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothietan-3-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothietan-3-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one is COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CS(=O)(=O)C1.
What is the InChIKey of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothietan-3-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is HUJJAVLFJNZCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O5S/c1-11-6-12(2)25-21(27)16(11)8-26-5-4-14-17(23)7-15(19(24)18(14)22(26)28)20(31-3)13-9-32(29,30)10-13/h6-7,13,20H,4-5,8-10H2,1-3H3,(H,25,27).
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothietan-3-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothietan-3-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 499.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 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-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothietan-3-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118580531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).