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

C23H26Cl2N2O4 — CID 118580441

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118580441) has the molecular formula C23H26Cl2N2O4 and a molecular weight of 465.38 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 118580441
• Molecular Formula: C23H26Cl2N2O4
• Molecular Weight: 465.38 g/mol
• Exact Mass: 464.13
• IUPAC Name: 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1cc(C)c(CN2CCc3c(Cl)cc(C(CO)C4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
• InChI: InChI=1S/C23H26Cl2N2O4/c1-12-7-13(2)26-22(29)17(12)9-27-5-3-15-19(24)8-16(21(25)20(15)23(27)30)18(10-28)14-4-6-31-11-14/h7-8,14,18,28H,3-6,9-11H2,1-2H3,(H,26,29)
• InChIKey: KAHGRMMSKGUZKR-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.38
LogP ≤ 5	3.61
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-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 118580441) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-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-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(Cl)cc(C(CO)C4CCOC4)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-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is KAHGRMMSKGUZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O4/c1-12-7-13(2)26-22(29)17(12)9-27-5-3-15-19(24)8-16(21(25)20(15)23(27)30)18(10-28)14-4-6-31-11-14/h7-8,14,18,28H,3-6,9-11H2,1-2H3,(H,26,29).

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 465.38 g/mol, XLogP of 3.61, 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-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118580441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).