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

C23H22Cl2N2O6S — CID 138563581

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

7-[[5,8-dichloro-7-[(R)-(1,1-dioxothietan-3-yl)-methoxymethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one (PubChem CID 138563581) has the molecular formula C23H22Cl2N2O6S and a molecular weight of 525.41 g/mol. Its IUPAC name is 7-[[5,8-dichloro-7-[(R)-(1,1-dioxothietan-3-yl)-methoxymethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one.

Molecular Properties

• Compound Name: 7-[[5,8-dichloro-7-[(R)-(1,1-dioxothietan-3-yl)-methoxymethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one
• PubChem CID: 138563581
• Molecular Formula: C23H22Cl2N2O6S
• Molecular Weight: 525.41 g/mol
• Exact Mass: 524.06
• IUPAC Name: 7-[[5,8-dichloro-7-[(R)-(1,1-dioxothietan-3-yl)-methoxymethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one
• SMILES: CO[C@@H](c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(=O)[nH]c(C)c3ccoc13)CC2)C1CS(=O)(=O)C1
• InChI: InChI=1S/C23H22Cl2N2O6S/c1-11-13-4-6-33-21(13)16(22(28)26-11)8-27-5-3-14-17(24)7-15(19(25)18(14)23(27)29)20(32-2)12-9-34(30,31)10-12/h4,6-7,12,20H,3,5,8-10H2,1-2H3,(H,26,28)/t20-/m1/s1
• InChIKey: KWMJXYDBCYEUCA-HXUWFJFHSA-N
• XLogP: 3.67
• TPSA: 109.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.41
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[[5,8-dichloro-7-[(R)-(1,1-dioxothietan-3-yl)-methoxymethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one?

The IUPAC name of 7-[[5,8-dichloro-7-[(R)-(1,1-dioxothietan-3-yl)-methoxymethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one (CID 138563581) is 7-[[5,8-dichloro-7-[(R)-(1,1-dioxothietan-3-yl)-methoxymethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one.

What is the SMILES notation for 7-[[5,8-dichloro-7-[(R)-(1,1-dioxothietan-3-yl)-methoxymethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one?

The canonical SMILES for 7-[[5,8-dichloro-7-[(R)-(1,1-dioxothietan-3-yl)-methoxymethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one is CO[C@@H](c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(=O)[nH]c(C)c3ccoc13)CC2)C1CS(=O)(=O)C1.

What is the InChIKey of 7-[[5,8-dichloro-7-[(R)-(1,1-dioxothietan-3-yl)-methoxymethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one?

The InChIKey is KWMJXYDBCYEUCA-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22Cl2N2O6S/c1-11-13-4-6-33-21(13)16(22(28)26-11)8-27-5-3-14-17(24)7-15(19(25)18(14)23(27)29)20(32-2)12-9-34(30,31)10-12/h4,6-7,12,20H,3,5,8-10H2,1-2H3,(H,26,28)/t20-/m1/s1.

What are the key properties of 7-[[5,8-dichloro-7-[(R)-(1,1-dioxothietan-3-yl)-methoxymethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one?

7-[[5,8-dichloro-7-[(R)-(1,1-dioxothietan-3-yl)-methoxymethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one has a molecular weight of 525.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5,8-dichloro-7-[(R)-(1,1-dioxothietan-3-yl)-methoxymethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one is sourced from PubChem (CID 138563581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).