5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane

C27H34Cl2FN3O4 — CID 159972453

About 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane (PubChem CID 159972453) has the molecular formula C27H34Cl2FN3O4 and a molecular weight of 554.49 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane.

Molecular Properties

• Compound Name: 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane
• PubChem CID: 159972453
• Molecular Formula: C27H34Cl2FN3O4
• Molecular Weight: 554.49 g/mol
• Exact Mass: 553.19
• IUPAC Name: 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane
• SMILES: CC.Cc1cc(C)c(CN2CCc3c(Cl)cc(C(F)C4CCN(C(=O)CO)CC4)c(Cl)c3C2=O)c(=O)[nH]1
• InChI: InChI=1S/C25H28Cl2FN3O4.C2H6/c1-13-9-14(2)29-24(34)18(13)11-31-8-5-16-19(26)10-17(22(27)21(16)25(31)35)23(28)15-3-6-30(7-4-15)20(33)12-32;1-2/h9-10,15,23,32H,3-8,11-12H2,1-2H3,(H,29,34);1-2H3
• InChIKey: OESLDCLYTUSFKZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 93.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane?

The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane (CID 159972453) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane.

What is the SMILES notation for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane?

The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane is CC.Cc1cc(C)c(CN2CCc3c(Cl)cc(C(F)C4CCN(C(=O)CO)CC4)c(Cl)c3C2=O)c(=O)[nH]1.

What is the InChIKey of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane?

The InChIKey is OESLDCLYTUSFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2FN3O4.C2H6/c1-13-9-14(2)29-24(34)18(13)11-31-8-5-16-19(26)10-17(22(27)21(16)25(31)35)23(28)15-3-6-30(7-4-15)20(33)12-32;1-2/h9-10,15,23,32H,3-8,11-12H2,1-2H3,(H,29,34);1-2H3.

What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane?

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane has a molecular weight of 554.49 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane is sourced from PubChem (CID 159972453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).