6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one

C32H34N6O5S — CID 59216539

About 6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one

6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 59216539) has the molecular formula C32H34N6O5S and a molecular weight of 614.73 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 59216539
• Molecular Formula: C32H34N6O5S
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.23
• IUPAC Name: 6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
• SMILES: CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(N5CCCS5(=O)=O)cn4)c(=O)n(C)c3)c1CO)C2=O
• InChI: InChI=1S/C32H34N6O5S/c1-35(2)23-8-10-26-21(16-23)12-14-37(31(26)40)29-7-4-6-25(27(29)20-39)22-17-28(32(41)36(3)19-22)34-30-11-9-24(18-33-30)38-13-5-15-44(38,42)43/h4,6-11,16-19,39H,5,12-15,20H2,1-3H3,(H,33,34)
• InChIKey: ZDRRKCDWNASHEV-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 128.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 59216539) is 6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one is CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(N5CCCS5(=O)=O)cn4)c(=O)n(C)c3)c1CO)C2=O.

What is the InChIKey of 6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is ZDRRKCDWNASHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O5S/c1-35(2)23-8-10-26-21(16-23)12-14-37(31(26)40)29-7-4-6-25(27(29)20-39)22-17-28(32(41)36(3)19-22)34-30-11-9-24(18-33-30)38-13-5-15-44(38,42)43/h4,6-11,16-19,39H,5,12-15,20H2,1-3H3,(H,33,34).

What are the key properties of 6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?

6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 614.73 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 59216539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).