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

C24H28Cl2N2O5S — CID 118580512

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothian-4-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCS(=O)(=O)CC1
InChIInChI=1S/C24H28Cl2N2O5S/c1-13-10-14(2)27-23(29)18(13)12-28-7-4-16-19(25)11-17(21(26)20(16)24(28)30)22(33-3)15-5-8-34(31,32)9-6-15/h10-11,15,22H,4-9,12H2,1-3H3,(H,27,29)
InChIKeyBHHDIXCGTNYYPE-UHFFFAOYSA-N
MW527.47 g/mol
LogP4.01
Rot. Bonds5

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothian-4-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118580512) has the molecular formula C24H28Cl2N2O5S and a molecular weight of 527.47 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothian-4-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-dioxothian-4-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID118580512
Molecular FormulaC24H28Cl2N2O5S
Molecular Weight527.47 g/mol
Exact Mass526.11
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothian-4-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCS(=O)(=O)CC1
InChIInChI=1S/C24H28Cl2N2O5S/c1-13-10-14(2)27-23(29)18(13)12-28-7-4-16-19(25)11-17(21(26)20(16)24(28)30)22(33-3)15-5-8-34(31,32)9-6-15/h10-11,15,22H,4-9,12H2,1-3H3,(H,27,29)
InChIKeyBHHDIXCGTNYYPE-UHFFFAOYSA-N
XLogP4.01
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 54.01
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-dioxothian-4-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-dioxothian-4-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-dioxothian-4-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one (CID 118580512) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothian-4-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-dioxothian-4-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-dioxothian-4-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one is COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCS(=O)(=O)CC1.
What is the InChIKey of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothian-4-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is BHHDIXCGTNYYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O5S/c1-13-10-14(2)27-23(29)18(13)12-28-7-4-16-19(25)11-17(21(26)20(16)24(28)30)22(33-3)15-5-8-34(31,32)9-6-15/h10-11,15,22H,4-9,12H2,1-3H3,(H,27,29).
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothian-4-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothian-4-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 527.47 g/mol, XLogP of 4.01, 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-dioxothian-4-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118580512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).