8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]oxy-3,4-dihydroisoquinolin-1-one

C25H30ClN3O5 — CID 118616024

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]oxy-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]oxy-3,4-dihydroisoquinolin-1-one (PubChem CID 118616024) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]oxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]oxy-3,4-dihydroisoquinolin-1-one
• PubChem CID: 118616024
• Molecular Formula: C25H30ClN3O5
• Molecular Weight: 487.98 g/mol
• Exact Mass: 487.19
• IUPAC Name: 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]oxy-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1cc(C)c(CN2CCc3ccc(O[C@@H]4CCN(C(=O)C(C)(C)O)C4)c(Cl)c3C2=O)c(=O)[nH]1
• InChI: InChI=1S/C25H30ClN3O5/c1-14-11-15(2)27-22(30)18(14)13-28-9-7-16-5-6-19(21(26)20(16)23(28)31)34-17-8-10-29(12-17)24(32)25(3,4)33/h5-6,11,17,33H,7-10,12-13H2,1-4H3,(H,27,30)/t17-/m1/s1
• InChIKey: BYSQHKJGDIHTBT-QGZVFWFLSA-N
• XLogP: 2.59
• TPSA: 102.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.98
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]oxy-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]oxy-3,4-dihydroisoquinolin-1-one (CID 118616024) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]oxy-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]oxy-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]oxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3ccc(O[C@@H]4CCN(C(=O)C(C)(C)O)C4)c(Cl)c3C2=O)c(=O)[nH]1.

What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]oxy-3,4-dihydroisoquinolin-1-one?

The InChIKey is BYSQHKJGDIHTBT-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c1-14-11-15(2)27-22(30)18(14)13-28-9-7-16-5-6-19(21(26)20(16)23(28)31)34-17-8-10-29(12-17)24(32)25(3,4)33/h5-6,11,17,33H,7-10,12-13H2,1-4H3,(H,27,30)/t17-/m1/s1.

What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]oxy-3,4-dihydroisoquinolin-1-one?

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]oxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 487.98 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]oxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118616024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).