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

C25H29Cl2N3O5 — CID 90233763

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233763) has the molecular formula C25H29Cl2N3O5 and a molecular weight of 522.43 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one
• PubChem CID: 90233763
• Molecular Formula: C25H29Cl2N3O5
• Molecular Weight: 522.43 g/mol
• Exact Mass: 521.15
• IUPAC Name: 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1cc(C)c(CN2CCc3c(Cl)cc(OC4CCN(C(=O)C(C)O)CC4)c(Cl)c3C2=O)c(=O)[nH]1
• InChI: InChI=1S/C25H29Cl2N3O5/c1-13-10-14(2)28-23(32)18(13)12-30-9-6-17-19(26)11-20(22(27)21(17)25(30)34)35-16-4-7-29(8-5-16)24(33)15(3)31/h10-11,15-16,31H,4-9,12H2,1-3H3,(H,28,32)
• InChIKey: JHGYGYWGJGDEGR-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 102.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2-hydroxypropanoyl)piperidin-4-yl]oxy-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-(2-hydroxypropanoyl)piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one (CID 90233763) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-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-(2-hydroxypropanoyl)piperidin-4-yl]oxy-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-(2-hydroxypropanoyl)piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(Cl)cc(OC4CCN(C(=O)C(C)O)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-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one?

The InChIKey is JHGYGYWGJGDEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O5/c1-13-10-14(2)28-23(32)18(13)12-30-9-6-17-19(26)11-20(22(27)21(17)25(30)34)35-16-4-7-29(8-5-16)24(33)15(3)31/h10-11,15-16,31H,4-9,12H2,1-3H3,(H,28,32).

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 522.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 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-(2-hydroxypropanoyl)piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).