8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]-3,4-dihydroisoquinolin-1-one

C23H25ClN4O5 — CID 90246168

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 90246168) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 90246168
• Molecular Formula: C23H25ClN4O5
• Molecular Weight: 472.93 g/mol
• Exact Mass: 472.15
• IUPAC Name: 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]-3,4-dihydroisoquinolin-1-one
• SMILES: COCCc1noc(COc2ccc3c(c2Cl)C(=O)N(Cc2c(C)cc(C)[nH]c2=O)CC3)n1
• InChI: InChI=1S/C23H25ClN4O5/c1-13-10-14(2)25-22(29)16(13)11-28-8-6-15-4-5-17(21(24)20(15)23(28)30)32-12-19-26-18(27-33-19)7-9-31-3/h4-5,10H,6-9,11-12H2,1-3H3,(H,25,29)
• InChIKey: DIJGMAOSVXFKTG-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 110.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.93
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]-3,4-dihydroisoquinolin-1-one (CID 90246168) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]-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-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]-3,4-dihydroisoquinolin-1-one is COCCc1noc(COc2ccc3c(c2Cl)C(=O)N(Cc2c(C)cc(C)[nH]c2=O)CC3)n1.

What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]-3,4-dihydroisoquinolin-1-one?

The InChIKey is DIJGMAOSVXFKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c1-13-10-14(2)25-22(29)16(13)11-28-8-6-15-4-5-17(21(24)20(15)23(28)30)32-12-19-26-18(27-33-19)7-9-31-3/h4-5,10H,6-9,11-12H2,1-3H3,(H,25,29).

What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]-3,4-dihydroisoquinolin-1-one?

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 472.93 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90246168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).